Density Functional Partition Theory with Fractional Occupations (bibtex)

by Peter Elliott, Morrel H. Cohen, Adam Wasserman, Kieron Burke

Abstract:

Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures that the sum of the fragment densities is that of the full system. By combining the two, density functional partition theory (DFPT) produces a DFT scheme that yields the (in principle) exact molecular density and energy via Kohn-Sham calculations on fragments. We give the full formalism and illustrate DFPT in the general case of noninteger fragment occupations.

Reference:

Density Functional Partition Theory with Fractional Occupations Peter Elliott, Morrel H. Cohen, Adam Wasserman, Kieron Burke, Journal of Chemical Theory and Computation 5, 827-833 (2009).

Bibtex Entry:

@article{ECWB09, Pub-num = {119}, Abstract = {Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures that the sum of the fragment densities is that of the full system. By combining the two, density functional partition theory (DFPT) produces a DFT scheme that yields the (in principle) exact molecular density and energy via Kohn-Sham calculations on fragments. We give the full formalism and illustrate DFPT in the general case of noninteger fragment occupations.}, Author = {Elliott, Peter and Cohen, Morrel H. and Wasserman, Adam and Kieron Burke}, Date-Modified = {2013-02-12 00:16:04 +0000}, Doi = {10.1021/ct9000119}, Journal = {Journal of Chemical Theory and Computation}, Number = {4}, Pages = {827-833}, Title = {Density Functional Partition Theory with Fractional Occupations}, Url = {http://pubs.acs.org/doi/abs/10.1021/ct9000119}, Volume = {5}, Year = {2009}, Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct9000119}, Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct9000119}}

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