Group News 2006-2012

  • February 29, 2012 Our paper entitled Probing biological light-harvesting phenomena by optical cavities was accepted for publication in Physical Review B. Congratulations to Semion!
  • February 19, 2012 Alán was a contributor for the Equinox Blueprint – Equinox 2030: A technological roadmap for a low-carbon, electrified future which is available online. A news article about the report is in Canada’s Globe and Mail.
  • February 8, 2012 Our paper entitled Exciton coherence lifetimes from electronic structure was accepted for publication in the Journal of Chemical Physics. Congratulations to John and David!
  • February 7, 2012 Our paper entitled Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex was published in Biophysical Journal and featured on the cover issue. Read more about the cover art designed by Lauren Aleza Kaye in the Official Blog of the Biophysical Society. Congratulations to Sangwoo, Patrick and Stephanie!
  • February 6, 2012 Our group received a research grant from the Massachusetts Green High Performance Computing Center. Read more about the MGHPCC-funded research in Scientific Computing.
  • January 9, 2012 Our paper entitled Electronic structure calculations in arbitrary electrostatic environments was published online in the Journal of Chemical Physics. Our work is featured on the cover of the issue. The article has recently been selected for inclusion in the Virtual Journal of Nanoscale Science & Technology. It is on the list of JCP’s Top 20 Most Read in January 2012. Congratulations to Mark, Dmitrij and Roberto!
  • January 3, 2012 Our paper entitled A quantum-quantum Metropolis algorithm was published online in the Early Edition of the Proceedings of the National Academy of Sciences. The article has recently been selected for inclusion in the Virtual Journal of Quantum Information. Congratulations to Man-Hong!
  • December 25, 2011 Our paper entitled Tuning charge transport in solution-sheared organic semiconductors using lattice strain was published in Nature, and covered in PhysOrg, IEEE Spectrum and Overclockers Club. Congratulations to Sule!
  • December 22, 2011 Our paper entitled Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond was published in Solid State Communications. Congratulations to Semion & Xavier!
  • December 5, 2011 Our paper entitled Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex was accepted for publication in the Biophysical Journal. Congratulations to Sangwoo, Patrick and Stephanie!
  • November 28, 2011 Our paper entitled Electronic structure calculations in arbitrary electrostatic environments was accepted for publication in the Journal of Chemical Physics. Our work will be featured on the cover of the future issue. Congratulations to Mark, Dmitrij and Roberto!
  • November 18, 2011 Our paper entitled A quantum-quantum Metropolis algorithm was accepted for publication in the Proceedings of the National Academy of Sciences. Congratulations to Man-Hong!
  • November 17, 2011 Our paper entitled Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna-Matthews-Olson Trimer was published online in the Journal of Physical Chemistry Letters. Congratulations to Alex!
  • November 15, 2011 We have been named one of five Finalists in the CycleCloud BigScience Challenge for our proposal to conduct computational screening and design of novel materials for the next generation of organic photovoltaics. The Grand Prize Winner will be announced next year.
  • November 11, 2011 Our paper from 2008, Environment-Assisted Quantum Walks in Photosynthetic Energy Transfer is the fourth most cited paper in the Journal of Chemical Physics in the interval 2008-2011, according to the Web of Science!
  • November 9, 2011 Our paper entitled Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions was accepted for publication in the Journal of Chemical Physics.
  • October 28, 2011 Our paper entitled Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna-Matthews-Olson Trimer was accepted for publication in the Journal of Physical Chemistry Letters. Congratulations to Alex!
  • October 28, 2011 Our paper entitled Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential was published online in Physical Review Letters. Congratulations to Xavier!
  • October 21, 2011 Patrick Rebentrost receives the Jacques-Emile Dubois Graduate Student Dissertation Fellowship from Harvard Graduate School of Arts & Sciences. Congratulations to Patrick!
  • October 13, 2011 Our paper entitled Strained Molecular Packing in Solution Processed TIPS-pentacene with Enhanced Charge Transport was accepted for publication in Nature. Congratulations to Sule!
  • October 12, 2011 Our paper Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy is available in the Early Edition of the Proceedings of the National Academy of Sciences.
  • September 27, 2011 Our paper entitled Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential was accepted for publication in Physical Review Letters. Congratulations to Xavier!
  • September 23, 2011 Postdocs Mark Watson and Sergio Boixo depart the group to begin their new positions at Princeton University and University of Southern California. Sergio has taken the position of Computer Scientist at USC Viterbi School of Engineering’s Information Sciences Institute (ISI). Congratulations and best wishes to Mark and Sergio!
  • September 22, 2011 Our paper Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy is available in the Early Edition of the Proceedings of the National Academy of Sciences.
  • September 16, 2011 Still more press on the Clean Energy Project from NPR Marketplace Tech Report and Solar Mash.
  • September 15, 2011 More press coverage on the Clean Energy Project from Clean Energy Authority and PG&E Currents as we as re-posts by Solar Feeds and News on Green.
  • September 14, 2011 Our paper The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid was also covered by Wired.co.uk, Energy Matters, POPSCI, and ecoINSITE. Monday’s PhysOrg article was in addition picked up by Anpron.
  • September 12, 2011 Our paper The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid was covered by PhysOrg.com.
  • September 9, 2011 Our paper entitled Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance in collaboration with the experimental group of Jiangfeng Du from USTC was published: Scientific Reports 1, 88 (2011). Congratulations to Man-Hong Yung and James Whitfield!
  • September 5, 2011 Congratulations to Joel Yuen-Zhou and Jacob Krich! Our paper on Quantum Process Tomography was accepted for publication in the Proceedings of the National Academy of Sciences. Looking forward to seeing it in print!
  • September 1, 2011 Oleg Prezhdo wrote an editorial entitled A Modern Quantum Chemistry Sampler: From Algorithms for the Schrodinger Equation, to Medium Effects, to Large-Scale In Silico Molecule Design in the Journal of Physical Chemistry Letters. It covers our Clean Energy Project overview paper in the same issue.
  • Our paper Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy, in collaboration with the group of Andrew Marcus at the University of Oregon, to be published by the Proceedings of the National Academy of Sciences was covered by Nanotech Now and Azonano.
  • We had more coverage from our paper From computational discovery to experimental characterization of a high hole mobility organic crystal, Nat. Commun. 2, 437 (2011) on Eco-business, Technology Review, Chem.info, ZDNet, CNet, Electronics News, Smartplanet, R & D Mag, e! Science News, Science Daily, Physorg, Domain-b, Nanowerk, Futurity, Redorbit, IT Pro Portal, Semi-Accurate, Slashdot, Bernardinai (in Lithuanian), and Inovaçao Tecnológica (in Portuguese)!
  • August 21, 2011 Congratulations to James Daniel Whitfield, our second Ph.D. graduate! “Doctor Jay” (as he likes to be called now) is currently a postdoc in Boris Altshuler and Jeremy Roland’s groups at Columbia and NEC respectively. Congratulations again, Jay!
  • August 16, 2011 Our paper Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics that describes our efforts to combine cheminformatics approaches usually used in pharma for materials was accepted without any revisions in the prestigious journal Energy & Environmental Science. Congratulations to Roberto, Carlos and the rest of the CEP team!
  • August 16, 2011 Our paper entitled Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance in collaboration with the experimental group of Jiangfeng Du from USTC was accepted in the open-access journal Scientific Reports. Congratulations to Man-Hong Yung and James Whitfield!
  • August 16, 2011 Our paper From computational discovery to experimental characterization of a high hole mobility organic crystal, Nat. Commun. 2, 437 (2011) was covered by Nature News, Harvard Gazette, and Stanford News.
  • August 11, 2011 Our perspective paper entitled The Harvard Clean Energy Project: Large-scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid which is the first paper describing our Clean Energy Project was just accepted in the Journal of Physical Chemistry Letters ! Congratulations Johannes and the rest of the team!
  • July 21, 2011 Our manuscript Adiabatic Quantum Simulators keeps being one of the top downloaded papers of AIP Advances . It is number six in June. We also were featured in their E-mail newsletter!. Congratulations Jake, Ville and James!
  • July 20, 2011 Our manuscript Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy in collaboration with the group of Andrew Marcus at the University of Oregon was just accepted for publication in Proceedings of the National Academy of Sciences! Congratulations Alejandro !!!.
  • July 20, 2011 Our paper entitled Modeling Coherent Anti-Stokes Raman Scattering with Time-dependent Density Functional Theory: Vacuum and Surface Enhancement just appeared in the Journal of Physical Chemistry Letters . Congratulations to John and Dmitrij!
  • July 11, 2011 Our paper with Professor Michele Ceotto of the university of Milan entitled First-principles semi-classical calculation of vibrational eigenfunctions. was on the list of the Top 20 most downloaded JCP papers in June! Congratulations to Stephanie !.
  • June 17, 2011 The Equinox Summit 2030 Vision of Alan regarding accelerated materials discovery can be downloaded from this link.
  • June 17, 2011 Joel Yuen-Zhou received the prize of best graduate student at the Pan-American Advances Studies Institute at Cartagena, Colombia just held. To quote/translate Adam Wasserman: “During the two weeks, each speaker asked a question at the end of his/her talk. For each correct answer, the student was awarded an india catalina (the Colombian analog of an Oscar). At the end of the event, the student that accumulated the most indias catalinas, (Joel accumulated 9) became the best student, out of 70 participants. The prize was a big applause, a fine bottle of tequila, $200 dollars, and a handshake with Hardy Gross.”
  • June 8, 2011 You can watch the Video of Alan’s talk about the Clean Energy Project at the WGSI summit.
  • June 8, 2011 The Clean Energy Project made it to the Nature News Blog. Congratulations to Johannes, Sule, Roberto, Carlos, and the rest of the CEP team!
  • June 7, 2011 Our paper Adiabatic quantum simulators in the journal AIP advances was selected as a Research highlight! Highlight.png
  • May 27, 2011 Our paper Adiabatic Quantum Simulators now finally appeared online at AIP Advances. 1, 022126 (2011) . This is an open-access journal. Congratulations to Jacob, Ville, James and Joe!
  • May 24, 2011 Joel and Alan’s paper on Quantum process tomography of molecular dimers from two-dimensional electronic spectroscopy I: General theory and application to homodimers was also selected for the Virtual Journal of Ultrafast Spectroscopy!
  • May 23, 2011 Our paper entitled First Principles Semiclassical Calculations of Vibrational Eigenfunctions was accepted for publication in the Journal of Chemical Physics. Congratulations to Stephanie Valleau and our long-standing collaborator Michele Ceotto who is her former advisor!
  • May 11, 2011 Only six days later after acceptance, Journal of Physical Chemistry Letters has our paper online!
  • May 9, 2011 Our paper entitled Adiabatic quantum simulators was accepted today in the new Journal AIP Advances. Congratulations to Jacob Biamote, Ville Berghlom, Joe Fitzimmons and James!
  • May 5, 2011 Our paper A Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases was accepted for publication in the Journal of Physical Chemistry Letters. Congratulations Dmitrij and Sangwoo!
  • April 26, 2011 Alejandro Perdomo featured in the award-winning video about the MIT/Harvard/BNL Center for Excitonics. Johannes Hachmann and Carlos Amador made a cameo appearance as well. :)
  • April 26, 2011 IBM announced Alan’s presentation on The Clean Energy Project on Earth’s day. It is a 10 minute presentation with 10-minute questions and answers on Youtube for the members of the World Community Grid. Part 1 and Part 2
  • April 26, 2011 Alan Made it to the Azimuth Blog of John Baez due to his participation in the upcoming Equinox Summit at the Perimeter Institute.
  • April 20, 2011 Congratulations to both Jarrod McClean and Jacob Sanders ! They both obtained NSF Graduate Fellowships . On top of that, Jarrod was awarded the prestigious DOE Computational Graduate Science Fellowship and Jacob the Department of Defense NDSEG award. Congratulations to both!
  • April 20, 2011 Our paper called Scaling and localization lengths of a topologically disordered system just appeared in Physical Review Letters. Congratulations Jacob!
  • April 18, 2001 Congratulations to Roberto Olivares who is one of the Fieser Lecturers for this year in the department!
  • April 18, 2011 Our paper entitled Quantum process tomography of molecular dimers from two-dimensional electronic spectroscopy I: General theory and application to homodimers, was selected for the Virtual Journal of Quantum Information Volume 11, Issue 4 (2011). Congratulations Joel!
  • April 17, 2011 Welcome to Alex Eisfeld, who will be for us for a year. On to a year of great collaborations.
  • April 17, 2011 Farewell to Ivan Kassal, who is now a University of Queensland Postdoctoral Fellow working with Andrew White and Gerald Milburn!
  • April 17, 2011 Farewell to Kenta Hongo , who will assume the position of Assistant Professor at the Institute for Mathematical Sciences in Tokyo, Japan. Congratulations Kenta!
  • April 17, 2011 Our paper entitled Communication: Exciton–phonon information flow in the energy transfer process of photosynthetic complexes is one of the Top 20 most downloaded papers of J. Chem. Phys. for March 2011!
  • April 7, 2011 Our paper entitled Communication: Exciton-phonon information flow in the energy transfer process of photosynthetic complexes, was selected for the Virtual Journal of Biological Physics Research and the Virtual Journal of Ultrafast Science. Congratulations Patrick!
  • April 7, 2011 Our paper Quantum process tomography of molecular dimers from two-dimensional electronic spectroscopy I: General theory and application to homodimers just appeared today in the Journal of Chemical Physics. Congratulations to Joel!
  • April 1, 2011 The IBM World Community grid became one of the 100 Icons of IBM. Our Clean Energy project is one of the projects that run there.
  • March 18, 2011 Congratulations to Jacob Krich on the acceptance on our paper on Scaling and localization lengths of a topologically disordered system in Physical Review Letters !
  • March 15, 2011 Congratulations to Patrick Rebentrost! Our Communication in the Journal of Chemical Physics entitled Exciton-phonon information flow in the energy transfer process of photosynthetic complexes, is just off the presses!
  • February 24, 2011 Roberto Olivares appeared in the Fundacion Mexico en Harvard graduate student testimonial videos. Cool video. Check it out!
  • January 16, 2011 Our review on the Annual Reviews of Physical Chemistry entitled Simulating chemistry with quantum computers is scheduled for around April is available in an advance online version. Download it now!
  • January 16, 2011 Our paper on Measurement of the absolute Raman cross section of the optical phonon in silicon was accepted for publication in Solid State Communications. This is a collaboration led by the group of Roshan Aggarwal at Lincoln labs. Congratulations Semion!
  • January 12, 2011 David Tempel’s manuscript on Theory of Excitation Broadening using Time-Dependent Density Functional Theory for Open Quantum System has been accepted for publication in the Journal of Chemical Physics. Congratulations David!
  • January 10, 2011 We begin the new year with other great news, Our paper entitled Sufficient and necessary condition for zero quantum entropy rate under any coupling to the environment by Cesar Rodriguez-Rosario and Alan was accepted into Physical Review Letters. Congratulations Cesar!
  • November 30, 2010 Our paper Simulation of Classical Thermal States on a Quantum Computer: A Renormalization Group Approach has been accepted as a Physical Review A Rapid Communication.
    Congratulations to Man-Hong Yung, James Whitfield and our collaborator Daniel Nagaj.
  • November 15, 2010 A Science concentrate appeared in Chemical and Engineering News (C&E News) about The Clean Energy Project Download it here!
  • Nov 1, 2010 Our group was mentioned in the article “The GPU Revolution” in Chemical Engineering News! GPURevoltion
  • October 19, 2010 Alan participated in the DOE workshop entitled Computational Materials Science and Chemistry for Innovation. The report (download from link) cites our work on energy transfer.
  • October 18, 2010 Alan participated in the 22nd. Solvay Conference in Chemistry whose topic is Quantum Effects in Chemistry and Biology . The contributions of the group will be in the proceedings of the conference.
  • September 25, 2010 A video of the TR35 Presentation (90 second elevator pitch) and subsequent panel discussion is available here
  • September 16, 2010 Congratulations to Ivan Kassal who is the first graduate student to graduate from the group! He is now a postdoc with us for a few months before he is off to Australia to work at the University of Queensland holding a prestigious postdoctoral fellowship there. Congratulations again, Ivan!
  • August 30, 2010 Our paper entitled Separation of electromagnetic and chemical contributions to surface-enhanced Raman spectra on nanoengineered plasmonic substrates was recently accepted in the Journal of Physical Chemistry Letters !
  • August 25, 2010 Alan was selected as one of the 35 Innovators Under 35 (TR35) by the MIT Technology Review magazine. Here is the Harvard Gazette article.
  • August 23, 2010 The Clean Energy Project was recently featured in the cover article of Chemical and Engineering News called The Power of Plastic
  • August 20, 2010 Our paper on Optical absorption of oligothienoacenes just appeared in Organic Electronics .
  • July 20, 2010 At the upcoming American Chemical Society meeting in Boston, three members of the Aspuru-Guzik group will be honored by the ACS: Alán Aspuru-Guzik will receive the Outstanding Junior Faculty Award from the Computers in Chemistry Division, Dmitrij Rappoport will receive the Outstanding Postdoctoral Award from the Physical Division, and Roberto Olivares-Amaya will receive the Chemical Computing Group Excellence Award from the Computers in Chemistry Division.
  • July 20, 2010 Congratulations to Ivan Kassal and Patrick Rebentrost for receiving the Herschbach Teaching Awards this year!
  • July 8, 2010 Our team is gearing up to begin work under the DARPA Quantum Effects in Biological Environments program starting in the Fall.
  • July 7, 2010 Two of our publications were accepted in Nano Letters and Organic Electronics on the same day! Congratulations to Patrick and Roel!
  • July 1, 2010 Alan is now Associate Professor .
  • June 28, 2010 Phase 2 of our distributed computing effort , The Clean Energy Project was launched today! It is an opt-in project in Linux only, but Windows and Mac are coming soon. Please download it! http://www.worldcommunitygrid.org/about_us/viewNewsArticle.do?articleId=134 Thanks to IBM for the wonderful collaboration!
  • June 20, 2010 The Second Workshop on Quantum Effects in Biological Systems co-organized by Alan and Bob Silbey concluded greatly. Many thanks to Anna and Peg who did the hard work of the real organization!
  • May 14, 2010 Our paper entitled The importance of electron correlation on the polymorphism of para-diiodobenzene molecular crystals: a benchmark quantum Monte Carlo study. was just accepted for publication in the Journal of Physical Chemistry Letters! Congratulations Kenta, Mark and Sigi!
  • April 10, 2010 Our article entitled “Towards quantum chemistry on a quantum computer” was featured in the First Anniversary Highlights of Nature Chemistry!
  • March 23, 2010. Our paper entitled Discrete single-photon quantum walks with tunable decoherence has been accepted for publication in Physical Review Letters !! Update: It is now out. Congratulations to Ivan and our great Cambridge-Australia collaboration.
  • March 17, 2010 Our Paper on Environment-assisted quantum transport was selected as one of the only six papers in quantum physics for Best of 2009. The criteria for selection is: “The articles were selected for their presentation of outstanding new research, receipt of the highest praise from our international referees and the highest number of downloads last year.” Congratulations to Patrick, Ivan and Masoud!
  • January 26, 2010 Our paper entitled “A study of heuristic guesses for adiabatic quantum computation” was accepted in the journal Quantum Information Processing! Congratulations Salvador and Alejandro.
  • January 25, 2010 Our paper on Time-dependent density functional theory for open quantum systems with unitary propagation has appeared online in Physical Review Letters.
  • January 22, 2009 Our paper on Engineering directed excitonic energy transfer was accepted in Applied Physics Letters ! Congratulations to Alejandro, Leslie and Ali.
  • January 10, 2010 Our paper “Towards Quantum Chemistry on a Quantum Computer” appeared online in Nature Chemistry! We made it to many news outlets, including The Harvard Gazette and The Crimson. The Press section of the website contains many more links to news articles. A News and Views article entitled “Quantum Computing: Chemistry by Photons” by Ken Brown is on the same issue and is a great introduction.
  • December 16, 2009 Our paper on Time-dependent density functional theory for open quantum systems was accepted in Physical Review Letters! Congratulations Joel, Cesar and David.
  • November 2, 2009 We welcome Johannes Hachmann. He is joining us from the group of Garnet Chan (Cornell) and will be working with us in the Clean Energy Project. Welcome Johannes!
  • August 22, 2009 Roel Sanchez-Carrera just won the prestigious CINF-FIZ award at ACS!. Congratulations ROEL! Here is the information: The winner of this year’s CINF-FIZ Scholarship for Scientific Excellence has been selected. The jury selected Roel S. Sanchez-Carrera of Harvard University in Cambridge, Massachusetts based on the work he submitted. The application deadline for the scholarship competition for the jointly sponsored award from FIZ CHEMIE and the ACS (CINF) was March 20, 2009. Each year, young scientists can apply by the deadline, submitting an abstract and poster of their work in the field of chemical information and related sciences. The scholarship award is in the amount of $1,000 and will be presented to Mr. Sanchez-Carrera as part of the ceremonies for the ACS fall meeting in Washington DC on August 17, 2009. We would like to congratulate and thank all the competitors for the numerous projects submitted.
  • August 7, 2009 Our paper on On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters was just accepted by Physical Chemistry Chemical Physics .
  • July 10, 2009 Alan just got awarded the DARPA Young Faculty Award.
  • June 30, 2009 Congratulations to Ivan Kassal for obtaining a best poster award at the International Conference of Quantum Chemistry, held in Helsinki, Finland. Ivan’s poster is entitled “Quantum Information for Chemistry”.
  • June 24, 2009 Our papers on the Role of Quantum Coherence and Environmental Fluctuations in Chromophoric Energy Transport and Multiple coherent states for semi-classical dynamics have appeared online. One of them in ASAP format and the other with the full reference.
  • June 24, 2009 We posted the first version of our SCIGPU-MGEMM CUDA matrix chopper library online at our scigpu.org website. G A paper submission by the GPU team is soon to follow.
  • June 24, 2009 Our paper Quantum Process Estimation via Generic Two-Body Correlations was posted in the arXiv e-print server last week and submitted for publication.
  • May 27, 2009 Alejandro Perdomo was awarded the Dudley Herschbach Teaching Award for his work in teaching Chemistry 160. Congratulations to Alejandro!
  • May 27, 2009 Our paper with Michele Ceotto and Sule Atahan on Multiple coherent states semi-classical dynamics was accepted today in the Journal of Chemical Physics!
  • May 27, 2009 Today Alejandro , Salvador and Alan put up a new version of the Sombrero adiabatic quantum computation paper in the arxiv e-print server. Get it here
  • Cesar posted the videoabstract to the paper title Quantum Stochastic Walks and is now available in HD. Go check it out!
  • May 18, 2009 We uploaded our paper Quantum stochastic walks: A generalization of classical random walks and quantum walks to the arxiv e-print server. Great job César and James!
  • May 18, 2009 Our paper on Preparation of Many Body States for Quantum Simulation was just published online here: Journal of Chemical Physics. 130, 194105 (2009)
  • May 18, 2009 Our paper on the Role of Quantum Coherence in Chromophoric Energy Transport has been accepted for publication in the Journal of Physical Chemistry B!
  • May 11, 2009 Our paper on Time-dependent current density functional theory for open quantum systems was just published as an advance online article in Physical Chemistry Chemical Physics. It was selected as a HOT ARTICLE!
  • May 9, 2009 Our paper on First-principles semi-classical dynamics with Michele Ceotto, our great Italian collaborator and amigo appeared online in Physical Chemistry Chemical Physics on March 24, 2009. Update: The paper now has a full reference.
  • May 8, 2008 We posted our paper Towards quantum chemistry on a quantum computer on the arxiv e-print server. This is a great collaboration with the group of Andrew White in Australia (famous for many things including explaining the vision of shrimp). The Australian side of the effort was spearheaded by Ben Lanyon, whom we still have to meet in person, but of whom we have seen many pictures in Facebook.
  • May 5, 2009 Our work was featured in Shtetl Optimized, Scott Aaronson’s blog. Check it out.
  • April, 2009 Welcome to postdoctoral researchers Dmitrij Rappoport, Kenta Hongo, and Mark Watson. We also warmly welcome David Tempel, a graduate student who joins us from the Physics department.
  • April, 2009 Alejandro Perdomo has been awarded a Certificate of Distinction for Excellence in Teaching for fall semester courses. Ivan Kassal and Leslie Vogt were awarded this Teaching Distinction last spring. Congratulations to all!
  • April 30, 2009. This week was amazing for the lab. Alan became a Camille and Henry Dreyfus Teacher-Scholar. Also, we found out that the Energy Frontier Research Center for Excitonics will be funded. Our group is a member of this Center.
  • April 30, 2009 The webserver is back up in its new home! Thanks to the great team of FAS Research computing for their great effort in moving the server.
  • April 24, 2009 Alan was interviewed in The Sceptical Chymist, a Nature.com blog.
  • March 31, 2009 A new video of Alan talking about the Clean Energy project. appeared in the IBM World Community Grid website: Watch it here.
  • March, 2009 Our paper Time-Dependent Current Density Functional Theory for Generalized Open Quantum Systems was accepted by the journal Physical Chemistry, Chemical Physics, and chosen as a Hot Article! Congratulations to Joel and Cesar.
  • March 4, 2008 Our paper First-Principles Semiclassical Initial Value Representation Molecular Dynamics was accepted for publication in the journal “Physical Chemistry Chemical Physics”!
  • March 3, 2009 Our paper Environment-Assisted Quantum Transport was just published!
  • Feb 16, 2009 Alan was just listed as a 2009 Sloan Research Fellow. We thank the Alfred P. Sloan Foundation for their support.
  • Feb 2, 2008 Our Paper on “Environment-Assisted Quantum Transport” was just accepted in the New Journal of Physics! Great news. Also, we were mentioned in the cover article of Discover magazine for this work on quantum effects in photosynthetic complexes. We will add a “Press” section to list our press appearances in this website soon.
  • December 7, 2008. The Clean Energy Project has been covered by the Financial Times.
  • Dec 5, 2008 We launched today our Distributed computing project , the Clean Energy Project on IBM’s World Community Grid Please sign up and help us find new renewable energy materials!
  • Nov 20, 2008 Our group made it to the Harvard Gazette!. Here are the links to the news: Harvard Gazette, Eurekalert, Science Daily.
  • Nov 17, 2008 Our paper on quantum dynamics on a quantum computer was accepted by the journal Proceedings of the National Academy of Sciences. The paper will appear online next week, and a press release is going to come out from Harvard this Thursday!
  • Nov 6, 2008 Our Paper on Environment-assisted quantum walks in Photosynthetic complexes was published online in the Journal of Chemical Physics!
  • October 15, 2008 One of our papers was just accepted in a great journal. More later. Great news.
  • Oct 2, 2008 We have been awarded an NSF CDI (Cyberdiscovery Inititiative) award to develop the concept of scalable heterogeneous computing! In particular, we are going to work on the use of video graphics cards for electronic structure calculations. This project is in collaboration with Lincoln Greenhill (Center for Astronomy) and Hanspeter Pfister (SEAS and Initiative in Innovative Computing). We are setting up a website for the collaboration, stay tuned!
  • Sep 23, 2008 Our paper on environment-assisted quantum walks was accepted for publication in the Journal of Chemical Physics.
  • Sep 23, 2008 We welcome Roel Sigifredo Sanchez-Carrera as a new postdoctoral researcher in the laboratory, holding a Mary Fieser Postdoctoral Fellowship award . Welcome Roel!
  • August 25, 2008 We welcome Anna Shin as our new laboratory administrator! Welcome Anna!
  • August 4, 2008 We welcome Cesar A. Rodríguez-Rosario as our new group member. César comes from the group of E. C. G. Sudarshan! Welcome, César.
  • August 4, 2008 Talk about interdisciplinary research. Our article on On the construction of model Hamiltonians for adiabatic quantum computing and its application to finding low energy conformations of lattice protein models was published in Physical Review A, 78, 012320 (2008) and then subsequently selected for three virtual journals! The Virtual Journal of Biological Physics Research, Vol 16, Issue 2, (2008), the Virtual Journal of Quantum Information, Volume 8, Issue 7 (2008), and the Virtual Journal of Nanoscale Science and Technology, Volume 18, Issue 4 (2008)
  • August 1, 2008 We welcome Dr. Semion Saikin as the new postdoctoral fellow of the group.
  • Jul 17, 2008 A press release on our work on Surface Enhanced Raman Spectroscopy was released by Harvard SEAS.
  • July 12, 2008 Alan Spoke at the CTTC V conference in Cracow, Poland, and will speak at the American Conference of Theoretical Chemistry next week.
  • July 12, 2008 Our paper on Environment Assisted Quantum Transport just appeard on the Arxiv e-print server.
  • July 12, 2008 Our paper on Adiabatic quantum computation for protein folding was just published in Phys. Rev. A!
  • July 4, 2008 We have two new papers in the arxiv e-print server: The Role of Quantum Coherence in the Chromophoric Energy Transfer Efficiency and Sombrero adiabatic quantum computation. In the first paper, we theoretically quantify the role of coherence in the recent experiments of Engel and Fleming in the Fenna-Mathews-Olson complex. The second paper introduces a new approach for carrying out adiabatic quantum computing when partial information of the problem might be available via a classical algorithm.
  • July 4, 2008 Our GPGPU paper is the sixth-most accessed paper in Journal of Physical Chemistry A in Jamuary-March, 2008!
  • July 1st, 2008 Semion Saikin will join us to work in our Fundamentals of Surface-Enhanced Raman project. This project is a DARPA-funded effort in collaboration with Professors Ken Crozier (SEAS) and Eric Mazur (SEAS)> We are excited of having Semion with us starating in August 2008!
  • Jun 16, 2008 A summary of Alan’s two recent talks at UNAM (one about research and one about his perspectives on Chemistry) was published in the Gaceta de la Facultad de Química. Click to download.
  • June 16 and 17, 2008 Alán will participate at the 2008 Computational Mathematics and Electronic Structure Worshop held at Urbana-Champaign.
  • June 11, 2008 Our paper on obtaining molecular spectra using quantum computers by Huang, Kais, Aspuru-Guzik and Hoffman was accepted for publication in Physical Chemistry Chemical Physics , a journal of the Royal Society of Chemistry.
  • June 10, 2008 We look forward to receiving Cesar Rodriguez from the University of Texas and Roel Sigifredo Sanchez-Carrera from Georgia Tech as Mary Fieser Postdoctoral Fellows in July 1st and September 1st respectively!
  • June 10, 2008 Roberto Olivares Amaya was awarded a travel award from MCC (UIUC) to attend the summer school on TDDFT at Benasque, Spain.
  • Jun 9, 2007 Our paper on adiabatic quantum computation for protein folding was accepted by Physical Review A . Hopefully it appears in print soon!
  • May 30, 2008 Our paper in the Journal of Raman Spectroscopy about Thai pigments was just published online.
  • May, 2008 We received a gift from Microsoft Research of 50,000 towards our research. Thank you, Microsoft!
  • May, 2008 Leslie Vogt was awarded the Dudley Herschbach Teaching Award!! Congratulations Leslie!
  • April, 2008 We begin April, 2008 with many happy successes:
    • Leslie Vogt obtained an NSF graduate fellowship
    • Masoud Mohseni got an NSERC postdoctoral fellowship
    • Alejandro Perdomo obtained an outstanding teaching fellow award.
    • Our paper in Physical Review A, “Direct Estimation of single and two qubit Hamiltonians” was accepted for publication!
    • We will begin work on Surface Enhanced Raman Spectroscopy under sponsorship from DARPA really soon!
  • March, 2008 The GPGPU conference that we organized with RIKEN was a success. Go to the site
  • March, 2008 We await the arrival of Ville Bergholm from Finland as a new postdoctoral researcher.
  • March, 2008 We welcome Sangwoo Shim, Roberto Olivares and Joel Yuen as the next generation of Aspuru-Guzik Jedi intellectual warriors.
  • Feb 20, 2008 Many different talks: In 2008, Alan gave talks at UIUC, UCSB, UNM and Los Alamos National Laboratory , and Roberto and Leslie gave talks at CONSOL 2008 the Mexican Open source conference in Mexico City.
  • Feb 19, 2008: We made it into the GPGPU.org website!
  • January 28, 2007: The paper “Accelerating Resolution-of-the-Identity Second Order Moller-Plesset Calculations with Graphical Processing Units” has been published online at JPC A. For more info., see Publications
  • Nov. 1, 2007 We welcome Joel Yuen as a rotation student. Our paper on the acceleration of quantum chemistry calculations using general-purpose graphics cards was accepted in JPC A.
  • September 10, 2007 We welcome Sangwoo Shim as a rotation student.
  • September 6th, 2007 Alan gave the Physical Chemistry seminar at the Chemistry department of Georgia Tech .
  • Summer Presentations: This summer, Alan gave presentations at the Mexican summer school of quantum compuation, the Towler Institute Conference in Quantum Monte Carlo in Vallico Soto, Italy, and at the Quantum Monte Carlo conference in CECAM, Lyon, France.
  • August 20-23 2007 ACS Meeting in Boston, MAPlease come and see our 8 posters and two talks at the ACS meeting!
    • Does Nature perform quantum algorithms?Masoud Mohseni(1), Ivan Kassal(1), Patrick Rebentrost(1), Ali Najmaie(1), and Alán Aspuru-Guzik (1), (1) Harvard University
    • Air-stable, high performance, rigid thiophene-derivative organic semiconductors Joshua Schrier (1), Sule Atahan (2), Lin-Wang Wang(2), and Alán Aspuru-Guzik(2),(1) Lawrence Berkeley National Laboratory (2) Harvard University
    • Using Web 2.0 in a student-centered approach to teach quantum mechanics to graduate studentsThomas A. Baker(1) and Alán Aspuru-Guzik(1), (1) Harvard University.
    • Quantum dynamics on quantum computers,Ivan Kassal(1), and Alán Aspuru-Guzik(1), (1) Harvard University.
    • The role of quantum coherence to energy transfer efficiency in molecular systems: Characterization, simulation, and control,Masoud Mohseni(1) and Alán Aspuru-Guzik(1), (1) Harvard University.
    • Punching holes in density functional theory: Toward a novel nonlocal exchange-correlation functional,Leslie Vogt(1), Ali Najmaie(1), Carlos Amador-Bedolla(1), and Alán Aspuru-Guzik(1), (1) Harvard University.
    • Molecular power spectra from ab initio semiclassical dynamics, Michele Ceotto(1), Sule Atahan(2), and Alán Aspuru-Guzik(2), (1) University of Milan, Italy. (2) Harvard University.
    • Simulated second-quantized time evolution for molecular electronic structure with quantum computersJames D. Whitfield(1), Masoud Mohseni(1), and Alán Aspuru-Guzik(1), (1) Harvard University.
    • Electron pair localization function: Toward a theoretical electrophilicity scale for Theoretical Chemistry,Department of Chemistry, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, and Alán Aspuru-Guzik, aspuru@chemistry.harvard.edu, Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St, Cambridge, MA 02138.
    • Electronic and optical properties of nanostructures: (1) Optics of biosensing nanostructures; (2) Non-local density functional theoryDepartment of Physics and Institute for Optical Science, University of Toronto, 60 St. George Street, Toronto, Ontario, Canada M5S 1A7, and Alán Aspuru-Guzik, aspuru@chemistry.harvard.edu, Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St, Cambridge, MA 02138. Optical schemes …
  • Summer of 2007 So many things happened. Expand this section later.
  • June, 2007 Joshua Schrier (LBL), Sule and Alan submit a paper about a novel material for organic field effect transistor applications.
  • June 10, 2007: We welcome Patrick Rebentrost, Sean Kermes, Justin Bae and Evan Thatcher as summer researchers in the laboratory!
  • May 19, 2007 We welcome our summer visitor, Jacob Biamonte, formerly with D-Wave Systems and a future Oxford graduate student. He will be working with us on quantum simulation and quantum computation until October.
  • May 19, 2007: A couple manuscripts are in preparation and others are in the works for the summer.
  • May 1st, 2007 A feature article about our group appeared on the Gaceta UNAM, the newspaper of the Autonomous University of Mexico. It can be downloaded here.
  • April 25, 2007 Alan presented the P-Chem Physical Chemistry Seminar at Purdue University.
  • March 14, 2007 Alan gave a 2-hour tutorial at the Greater Boston Theoretical Chemistry Lecture series.
  • March 8, 2007 Michael Wan accepts RISE Fellowship to be an intern in Berlin this summer. He will be working with Jorge Numata. Congratulations Michael!
  • February 14, 2007 James Whitfield delivered a keynote presentation on Scientific Programming with Python at the 2007 Mexican Open Source conference!
  • February 13, 2007 Alan attends the announcement of D-Wave systems‘s 16 quantum bit device. He appears on their video. Click here to watch Alan
  • January 22-28, 2007 Alan gives a lecture series on quantum Monte Carlo and one on quantum Computing at the University of Cali, Colombia. He met his new friends and collaborators, Julio Cesar Arce and John Henry Reina. He spent a lot of time at Unicentro.
  • January 22, 2007 Bittersweet news: As Ivan Tubert-Brohman leaves, Professor Carlos Amador Bedolla, and Laura Dominguez arrived to the group! Carlos is going to finish Ivan’s secret project, and Laura is going to work with Sule in the Renewable Energy secret project.
  • December 15, 2006 The Zori code is available for download (version 1.1).
  • December 15, 2006 Ivan Kassal, Alejandro Perdomo, Leslie Vogt, and James Whitfield officially joined the group.
  • Nov 27, 2006 Alan gives a talk at the quantum information science seiminar at M.I.T. at 4.00 PM. in 26-214.
  • Nov 1, 2006 The first paper from the group was submitted. A collaboration with Professor Carlos Amador-Bedolla and Jose Alfredo Vázquez from UNAM, and Romelia Salomón and William Lester from UC Berkeley led to the development of a method for gauging the chemical reactivity of nitrogen lone-pairs.
  • Nov 1, 2006 Ali Najmaie arrived to Boston.
  • Oct 30, 2006 Masoud Mohseni started working in the group!
  • Sep 25, 2006, 1.00 PM Alan will speak at the Group meeting of Farhi group at MIT about quantum emulation.
  • Sep 15, 2006 We welcome our rotation students: Ivan Kassal, Alejandro Perdomo and Leslie Vogt.
  • Sep 7, 2006 We became part of the Harvard Center for the Environment.
  • Aug 25, 2006 The clandestino cluster completed its first 40-way calculation.
  • Aug 18, 2006 Kinga Partyka officially became the first graduate from the group. She finished her summer research under the Research Experience for Undergraduates program here at Harvard. She worked on the quantum phase estimation of eigenvalues of quantum dot model systems. We collaborated with Michael Stopa, from the Division of Engineering and Applied Sciences (DEAS).
  • Aug 9, 2006 Dr. Ivan Tubert-Brohman arrived to the group as a postdoctoral reseracher. He was formerly a student of William Jorgensen at Yale. He began his studies right away, and populated his shelves with precious food items such as TLC crackers and Progresso pasta soup.
  • Aug 9, 2006 5.30 PM Alan will speak at Pracqsys 2006. Thanks to Navin Khaneja for the invitation.
  • Aug 18, 2006 Alan will speak at the “CONSOL 2006“:(http://www.consol.org.mx) conference in Mexico City, Mexico.
  • Aug 1, 2006: The Aspuru-Guzik group members will be attending the Pracqsys 2006 workshop held here at Harvard.
  • Jul 26, 2006: The cluster will arrive next week. Angstrom Microsystems will provide a free cooling system for us. The internal group wiki site is up.
  • July 23, 2006 Our dual-core AMD desktops with 19″ wide-screen monitors arrived. James and Alan installed Ubuntu 6.06 on them, and have developed an automatic update-installation system. Room M110 is looking cozy, and both of our printers tijuana and tuxtla are working fine. Our cluster, clandestino, is expected to arrive next Wednesday.
  • July 15, 2006: Amir Salihefendic has exponentially improved our web design. He is the author of the Skeletonz CMS framework that we use, and volunteered to port a TextPattern theme to Skeletonz. Thank you Amir!
  • Jul 14, 2006: A warm welcome to James Whitfield, who arrived to the group directly after landing in Boston. After getting settled, Alan and James headed for the Friday keg to celebrate.
  • July 12, 2006: We received a donation of a Sun Microsystems Opteron workstation that serves as our main group server. Thank you, Sun Microsystems.
  • July 1st, 2006: We are excited to welcome Kinga Partyka. Kinga is an undergraduate from Rutgers University who will be working both with Michael Stopa from Physics and with our group this summer.
  • July 1st, 2006: Began operations. The group began its existance on July 1st, 2006. We are in the process of setting up the lab. For example, we ordered our computer cluster (which will be named “Clandestino”) from Angstrom Microsystems, located in the Boston Area.