Partition Density Functional Theory

By P. Elliott, Kieron Burke, M. Cohen, Adam Wasserman. 2009

135 citations recorded by the source corpus.

Department of Chemistry, Purdue University, West Lafayette, IN 47907(Dated: October 1, 2009)Partition density functional theory is a formally exact procedure for calculating molecular proper-ties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potentialthat is a functional of the fragment densities. An example is given and consequences discussed.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry

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