Partition density-functional theory

被引：142

作者：

Elliott, Peter ^{[1
,2
]}

Burke, Kieron ^{[1
,2
]}

Cohen, Morrel H. ^{[3
,4
]}

Wasserman, Adam ^{[5
]}

机构：

[1] Univ Calif Irvine, Dept Phys, Irvine, CA 92697 USA

[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[3] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[4] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[5] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

PHYSICAL REVIEW A | 2010年 / 82卷 / 02期

关键词：

EXCHANGE-CORRELATION POTENTIALS; CHEMICAL-REACTIVITY THEORY; ELECTRON-DENSITIES; CORRELATION ENERGIES; SYSTEMS; ELECTRONEGATIVITY; SOLIDS;

D O I：

10.1103/PhysRevA.82.024501

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

引用

页数：4

共 37 条

[1] Variational principles for describing chemical reactions. Reactivity indices based on the external potential [J].

Ayers, PW ;

Parr, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (09) :2007-2017

[2] The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons [J].

Bernard, Yves A. ;

Dulak, Marcin ;

Kaminski, Jakub W. ;

Wesolowski, Tomasz A. .

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 2008, 41 (05)

[3] Self-consistent atomic deformation method for application of density functional theory [J].

Boyer, L. L. ;

Stokes, H. T. ;

Ossowski, M. M. ;

Mehl, M. J. .

PHYSICAL REVIEW B, 2008, 78 (04)

[4] Insights into current limitations of density functional theory [J].

Cohen, Aron J. ;

Mori-Sanchez, Paula ;

Yang, Weitao .

SCIENCE, 2008, 321 (5890) :792-794

[5] Partition theory: A very simple illustration [J].

Cohen, Morrel H. ;

Wasserman, Adam ;

Burke, Kieron .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (49) :12447-12453

[6] On hardness and electronegativity equalization in chemical reactivity theory [J].

Cohen, Morrel H. ;

Wasserman, Adam .

JOURNAL OF STATISTICAL PHYSICS, 2006, 125 (5-6) :1125-1143

[7] On the foundations of chemical reactivity theory [J].

Cohen, Morrel H. ;

Wasserman, Adam .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (11) :2229-2242

[8] Charge Transfer in Partition Theory [J].

Cohen, Morrel H. ;

Wasserman, Adam ;

Car, Roberto ;

Burke, Kieron .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (10) :2183-2192

[9] Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory [J].

Colonna, F ;

Savin, A .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :2828-2835

[10] DIRECT DETERMINATION OF SELF-CONSISTENT TOTAL ENERGIES AND CHARGE-DENSITIES OF SOLIDS - A STUDY OF THE COHESIVE PROPERTIES OF THE ALKALI-HALIDES [J].

CORTONA, P .

PHYSICAL REVIEW B, 1992, 46 (04) :2008-2014

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