New methodologies under development include a self-interaction corrected functional which provides a derivative discontinuity for DFT. This provides better ionization energies than simple GGA’s, and comes at a cost lower than the calculation of exact exchange. There is also work to unite electron-correlation perturbation theories with system-bath perturbation theories via the Lang-Firsov transformation and provide an ab-initio system-bath theory of electronic dynamics.
- Dmitrij Rappoport, Sangwoo Shim, and Alán Aspuru-Guzik. Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases. The Journal of Physical Chemistry Letters 2, no. 11 (June 2, 2011): 1254–1260.
- Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik. Anion Stabilization in Electrostatic Environments. The Journal of Physical Chemistry Letters 2, no. 7 (April 7, 2011): 682–688.
- Semion K. Saikin, Yizhuo Chu, Dmitrij Rappoport, Kenneth B. Crozier, and Alán Aspuru-Guzik. Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates. The Journal of Physical Chemistry Letters 1, no. 18 (September 16, 2010): 2740–2746.
- Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, and Alán Aspuru-Guzik. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units. Computing in Science & Engineering 12, no. 4 (July 2010): 40–51.
- Kenta Hongo, Mark A. Watson, Roel S. Sánchez-Carrera, Toshiaki Iitaka, and Alán Aspuru-Guzik. Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study. The Journal of Physical Chemistry Letters 1, no. 12 (June 17, 2010): 1789–1794.
- Joel Yuen-Zhou, David G. Tempel, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik. Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation. Physical Review Letters 104, no. 4 (January 2010).
- Roberto Olivares-Amaya, Mark A. Watson, Richard G. Edgar, Leslie Vogt, Yihan Shao, and Alán Aspuru-Guzik. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library. Journal of Chemical Theory and Computation 6, no. 1 (January 12, 2010): 135–144.