TY - JOUR
T1 - Performance of one-body reduced density-matrix functionals for the homogeneous electron gas
AU - Lathiotakis, N. N.
AU - Helbig, N.
AU - Gross, E. K.U.
PY - 2007/5/21
Y1 - 2007/5/21
N2 - The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko, [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.
AB - The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko, [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.
UR - http://www.scopus.com/inward/record.url?scp=34347341728&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.75.195120
DO - 10.1103/PhysRevB.75.195120
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AN - SCOPUS:34347341728
SN - 1098-0121
VL - 75
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 19
M1 - 195120
ER -