The chief reason density functional theory is studied is becauseof its remarkably useful approximations.  I will showhow local density approximations are the dominant termin a semiclassical approximation to the N electronproblem, and how to go beyond these.  The results explainmuch of what is known about DFT performance and perfidy,and show how to improve functionals without empiricism.[1] Leading corrections to local density approximations, A. Cangi, D. Lee, P. Elliott, and K. Burke, arXiv: 1002.1351 (2010).[2] Non-empirical 'derivation' of B88 exchange functional, P. Elliott and K. Burke, Can. J. Chem. 87, 1485 (2009).[3] Condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density, D. Lee, L. A. Constantin, J. P. Perdew, K. Burke, J. Chem. Phys. 130, 034107 (2009).[4] Semiclassical Origins of Density Functionals, P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008).

Deconstructing density functional theory and approximations

240th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.