TY - JOUR
ID - 10442/12699
A1 - Lathiotakis, N. N. A1 - A1 - Helbig, N. A1 - A1 - Zacarias, A. A1 - A1 - Gross, E. K. U.
Y1 - 2009///
T1 - A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
JF - Journal of Chemical Physics
VL - 130
IS - 6
SN - 0021-9606
U3 - 10.1063/1.3073053
PB - American Institute of Physics
SP - [5]EP -
UR - https://hdl.handle.net/10442/12699
N2 - An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas [N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007)]. In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius r(s), the parameter characterizing the constant density of the electron gas, needs to be replaced. We apply the functional to a variety of molecules at their equilibrium geometry and also discuss its performance at the dissociation limit. We demonstrate that, although originally derived from the uniform gas, the approximation performs remarkably well for finite systems.
ER -