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Description of a high-density homogeneous electron gas with the Yasuda density matrix functional
被引:25
作者:
Cioslowski, J
[1
]
Ziesche, P
Pernal, K
机构:
[1] Florida State Univ, Dept Chem, Tallahassee, FL 32306 USA
[2] Florida State Univ, Sch Computat Sci & Informat Technol, Tallahassee, FL 32306 USA
[3] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[4] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland
关键词:
D O I:
10.1063/1.1412604
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Description of a spin-unpolarized homogeneous electron gas with the Yasuda functional applied to the exact 1-matrix gives rise to a formalism that correctly accounts for the logarithmic divergence of the correlation energy per volume at the high-density limit. The linear dependence of the on-top pair distribution function for antiparallel spins on the r(S) parameter is also correctly reproduced. A comparison of the relevant proportionality constant with its exact counterpart fixes the value of the adjustable parameter that enters the Yasuda functional. (C) 2001 American Institute of Physics.
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页码:8725 / 8730
页数:6
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