The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

被引:34
作者
Bernard, Yves A. [1 ]
Dulak, Marcin [1 ]
Kaminski, Jakub W. [1 ]
Wesolowski, Tomasz A. [1 ]
机构
[1] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland
关键词
D O I
10.1088/1751-8113/41/5/055302
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Gradient-dependent approximations to the functional of the kinetic energy of non-interacting electrons (T-s[rho]), which reflect various properties of the exact functional, are considered. For specially constructed pairs of electron densities, for which the analytic expression for the differences of T-s[rho] is known, it is shown that the accuracy of the quantities derivable from a given approximation to T-s[rho]: energy differences and their functional derivatives, does not reflect that of T-s[rho] itself. The comparisons between the exact values of the kinetic energy in such cases are proposed as an independent condition/criterion for appraisal of approximations to T-s[rho].
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页数:19
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[1]   Local kinetic energy and local temperature in the density-functional theory of electronic structure [J].
Ayers, PW ;
Parr, RG ;
Nagy, A .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (01) :309-326
[2]  
BERNARD YA, 2006, THESIS U GENEVA
[3]   Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation [J].
Casida, ME ;
Wesolowski, TA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 96 (06) :577-588
[4]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[5]   Modified statistical treatment of kinetic energy in the Thomas-Fermi model [J].
Chai, JD ;
Weeks, JA .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (21) :6870-6876
[6]   SELF-CONSISTENTLY DETERMINED PROPERTIES OF SOLIDS WITHOUT BAND-STRUCTURE CALCULATIONS [J].
CORTONA, P .
PHYSICAL REVIEW B, 1991, 44 (16) :8454-8458
[7]  
Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376
[8]  
DULAK MA, 2007, J CHEM PHYS, V3, P762
[10]  
ERNZERHOF M, 2000, J MOL STRUC-THEOCHEM, V59, P501