Maximum probability domains for Hubbard models

被引：8

作者：

Acke, Guillaume ^{[1
]}

De Baerdemacker, Stijn ^{[1
,2
]}

Claeys, Pieter W. ^{[2
]}

Van Raemdonck, Mario ^{[1
]}

Poelmans, Ward ^{[2
]}

Van Neck, Dimitri ^{[2
]}

Bultinck, Patrick ^{[1
]}

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] Univ Ghent, Ctr Mol Modeling, Zwijnaarde, Belgium

来源：

MOLECULAR PHYSICS | 2016年 / 114卷 / 7-8期

关键词：

Maximum probability domains; Hubbard model; generating function; Hubbard benzene; Hubbard 1,3,5-hexatriene; MOLECULAR WAVE-FUNCTIONS; CHEMICAL-BONDS; REAL-SPACE; POPULATION ANALYSIS; QUANTUM-THEORY; LOCALIZATION; ELECTRONS; PAIR; REPRESENTATIONS; LOCALIZABILITY;

D O I：

10.1080/00268976.2016.1153742

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：

The theory of maximum probability domains (MPDs) is formulated for the Hubbard model in terms of projection operators and generating functions for both exact eigenstates as well as Slater determinants. A fast MPD analysis procedure is proposed, which is subsequently used to analyse numerical results for the Hubbard model. It is shown that the essential physics behind the considered Hubbard models can be exposed using MPDs. Furthermore, the MPDs appear to be in line with what is expected from Valence Bond (VB) Theory-based knowledge.

引用

页码：1392 / 1405

页数：14

共 47 条

[31] A view of covalent and ionic bonding from Maximum Probability Domains
Menendez, M.
Pendas, A. Martin
Braida, B.
Savin, A.
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1053 : 142 - 149
[32] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1.
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) : 1833 - 1840
[33] DETERMINANT BASED CONFIGURATION-INTERACTION ALGORITHMS FOR COMPLETE AND RESTRICTED CONFIGURATION-INTERACTION SPACES
OLSEN, J
ROOS, BO
JORGENSEN, P
JENSEN, HJA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) : 2185 - 2192
[34] An electron number distribution view of chemical bonds in real space
Pendas, A. Martin
Francisco, E.
Blanco, M. A.
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (09) : 1087 - 1092
[35] Spin resolved electron number distribution functions:: How spins couple in real space
Pendas, A. Martin
Francisco, E.
Blanco, M. A.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (14)
[36] Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds
Ponec, R
Cooper, DL
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 727 (1-3): : 133 - 138
[37] POPULATION ANALYSIS OF PAIR DENSITIES - A LINK BETWEEN QUANTUM-CHEMICAL AND CLASSICAL PICTURE OF CHEMICAL-STRUCTURE
PONEC, R
STRNAD, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 50 (01) : 43 - 53
[38] Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes
Ponec, R
[J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 1997, 21 (03) : 323 - 333
[39] Phase transition in iodine: a chemical picture
Savin, A
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2004, 65 (12) : 2025 - 2029
[40] SAVIN A, 2002, REV MODERN QUANTUM C, V1, P43

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