Xavier Andrade



Postdoctoral researcher
Department of Chemistry and Chemical Biology
Harvard University

Office: M-105
Telephone: (617) 496-8221
E-mail: xandradevalencia [at] fas.harvard.edu
Address: 12 Oxford Street, Mailbox 95, Cambridge, MA 02138


Education
  • PhD in Physics, University of the Basque Country, Spain, 2010.
  • M.Sc. in Physics, Universidad de Chile, Chile, 2004.
  • B.Sc. in Physics, Universidad de Chile, Chile, 2002.

Research Interests
  • Development of electronic structure methods, in particular time-dependent density functional theory.
  • Application of the compressed sensing method to scientific computing.
  • Parallelization and optimization of electronic structure methods in CPUs, GPUs and supercomputers.
Citation metrics
  • Peer-reviewed articles: 17
  • Book chapters: 1
  • Number of citations: 551
  • h-index: 11
  • Normalized h-index: 1.4

See my Google Scholar, ResearcherID or Scopus profiles for details.


Publications

Preprints

  1. T. Markovich, S. M. Blau, J. Parkhill, C. Kreisbeck, J. N. Sanders, X. Andrade and A. Aspuru-Guzik, More accurate and efficient bath spectral densities from super-resolution Preprint: arXiv:1307.4407.

Articles

  1. X. Andrade and A. Aspuru-Guzik, Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods, Journal of Chemical Theory and Computation, (2013).
  2. J. N. Sanders, S. Mostame, S. K. Saikin, X. Andrade, J. R. Widom, A. H. Marcus, A. Aspuru-Guzik. Compressed sensing for multidimensional spectroscopy experiments Journal of Physical Chemistry Letters, 3 2697-2702 (2012).
  3. X. Andrade, J. N. Sanders, and A. Aspuru-Guzik. Application of compressed sensing to the simulation of atomic systems. Proceedings of the National Academy of Sciences 109 13928-13933 (2012). [pdf]
  4. X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, Time-dependent density-functional theory in massively parallel computer architectures: the octopus project, Journal of Physics: Condensed Matter, 24 233202 (2012).
  5. R.L. Aggarwal, L.W. Farrar, S.K. Saikin, X. Andrade, A. Aspuru-Guzik, D.L. Polla, Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond, Solid State Communications, 152 204-209 (2012).
  6. X. Andrade and A. Aspuru-Guzik, Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential, Physical Review Letters, 107 183002 (2011).
  7. R. Olivares-Amaya, M. Stopa, X. Andrade, M. A. Watson, and A. Aspuru-Guzik, Anion Stabilization in Electrostatic Environments, Journal of Physical Chemistry Letters, 2 682-688 (2011).
  8. F. D. Vila, D. A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S. G. Louie, and J. J. Rehr, Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids, Journal of Chemical Physics, 133 034111 (2010).
  9. X. Andrade, A. Castro, D. Zueco, J. L. Alonso, P. Echenique, F. Falceto and A. Rubio, Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics, Journal of Chemical Theory and Computation, 5 728-742 (2009).
  10. S. Botti, A. Castro, N. N. Lathiotakis, X. Andrade and M. A. L. Marques, Optical and magnetic properties of boron fullerenes, Physical Chemistry Chemical Physics, 11 4523-4527 (2009).
  11. D. Varsano, L. A. Espinosa-Leal, X. Andrade, M. A. L. Marques, R. di Felice and A. Rubio, Towards a gauge invariant method for molecular chiroptical properties in TDDFT Physical Chemistry Chemical Physics, 11 4481-4489 (2009).
  12. S. Botti, A. Castro, X. Andrade, A. Rubio, and M. A. L. Marques, Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces, Physical Review B, 78 035333 (2008).
  13. J. L. Alonso, X. Andrade, P. Echenique, F. Falceto, D. Prada-Gracia, and A. Rubio, Efficient Formalism for Large-Scale Ab Initio Molecular Dynamics based on Time-Dependent Density Functional Theory, Physical Review Letters, 101 096403 (2008).
  14. J. Rogan, G. García, M. Ramírez, V. Muñoz, J. A. Valdivia, X. Andrade, R. Ramírez, M. Kiwi, The structure and properties of small Pd clusters, Nanotechnology, 21 205701 (2008).
  15. X. Andrade, S. Botti, M. A. L. Marques, and A. Rubio, Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities, Journal of Chemical Physics, 126 184106 (2007).
  16. F. Aguilera-Granja, A. Vega, J. Rogan, X. Andrade and G. García, Theoretical investigation of free-standing CoPd nanoclusters as a function of cluster size and stoichiometry in the Pd-rich phase: Geometry, chemical order, magnetism, and metallic behavior, Physical Review B, 74 224405 (2006).
  17. A, Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Physica Status Solidi (b), 243 2465-2488 (2006).

Book chapters

  1. X. Andrade and L. Genovese, Harnessing the power of graphical processing units in Fundamentals of time-dependent density functional theory, (Springer Berlin / Heidelberg, 2012), pp. 401­-413.

Other publications

  1. X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, TDDFT in massively parallel computer architectures; the OCTOPUS project, Psi-K newsletter (highlight), 110 60-79 (2012).
  2. J. Alberdi-Rodriguez, X. Andrade, A. Arruabarrena, J. Muguerza, A. Rubio, Improving Octopus Towards the new Generation of HPC Systems, Jülich Blue Gene/P Extreme Scaling Workshop 2011 Jülich Supercomputing centre p. 1-33 (2011).
  3. A, Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Psi-K newsletter (highlight), 73 145-173 (2006).

Theses

  1. PhD thesis: Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory, PhD in Physics with highest honors (Sobresaliente Cum Laude), directed by Prof. Angel Rubio and Dr. Silvana Botti, University of the Basque Country, San Sebastián, Spain (2010).
  2. Master’s thesis: Modified Ehrenfest formalism: A new approach for large scale ab-initio molecular dynamics, directed by Prof. Angel Rubio, Diploma de Estudios Avanzados, University of the Basque Country, San Sebastián, Spain (2008).
  3. Master’s thesis: Cálculo de estructura electrónica por un método multinivel, directed by Prof. José Rogan and Prof. Aldo Romero, Magister en Fisica, Universidad de Chile, Santiago, Chile (2004).
Scientific codes
  • Octopus: real-space DFT and TDDFT code. Main developers.
  • FortranCL: Fortran/OpenCL interface. Author and main developer.