Potential functionals versus density functionals

被引:24
作者
Cangi, Attila [1 ]
Gross, E. K. U. [1 ]
Burke, Kieron [2 ]
机构
[1] Max Planck Inst Microstruct Phys, D-06120 Halle, Saale, Germany
[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
基金
美国国家科学基金会;
关键词
THOMAS-FERMI MODEL; ELECTRON-DENSITIES; ENERGY DENSITY; APPROXIMATION; 1ST-ORDER; THEOREM; ATOMS;
D O I
10.1103/PhysRevA.88.062505
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and its properties are reported. The relationship between the Thomas-Fermi theory as a density functional and the theory as a potential functional is derived. The properties of several recent semiclassical potential functionals are explored, especially regarding their approach to the large particle number and classical continuum limits. The lack of ambiguity in the energy density of potential functional approximations is demonstrated. The density-density response function of the semiclassical approximation is calculated and shown to violate a key symmetry condition.
引用
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页数:14
相关论文
共 40 条
[1]  
[Anonymous], 2009, Computational Inorganic and Bioinorganic Chemistry
[2]   KOHN-SHAM EXCHANGE POTENTIAL EXACT TO 1ST ORDER IN RHO(K)/RHO0 [J].
ANTONIEWICZ, PR ;
KLEINMAN, L .
PHYSICAL REVIEW B, 1985, 31 (10) :6779-6781
[3]   Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections [J].
Arbuznikov, Alexei V. ;
Kaupp, Martin .
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (01)
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[6]   Unambiguous exchange-correlation energy density [J].
Burke, K ;
Cruz, FG ;
Lam, KC .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (19) :8161-8167
[7]  
Burke K, 1998, ELECTRONIC DENSITY FUNCTIONAL THEORY, P81
[8]   Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging [J].
Burke, K ;
Perdew, JP ;
Ernzerhof, M .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (10) :3760-3771
[9]  
Cangi A., UNPUB
[10]   Electronic Structure via Potential Functional Approximations [J].
Cangi, Attila ;
Lee, Donghyung ;
Elliott, Peter ;
Burke, Kieron ;
Gross, E. K. U. .
PHYSICAL REVIEW LETTERS, 2011, 106 (23)