Density Functional Partition Theory with Fractional Occupations (bibtex)

by Elliott, Peter, Cohen, Morrel H., Wasserman, Adam and 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.

DOI link

Reference:

Density Functional Partition Theory with Fractional Occupations Elliott, Peter, Cohen, Morrel H., Wasserman, Adam and 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}}