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Partition density-functional theory

by: Peter Elliott, Kieron Burke, Morrel H. Cohen, Adam Wasserman
Physical Review A, Vol. 82, No. 2. (Aug 2010), 024501, doi:10.1103/physreva.82.024501  Key: citeulike:9037953

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Abstract

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.


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