aqora

Electronic structure calculations based on the two-body reduced density matrix, semidefinite programming, and three-index representability conditions

Bastiaan J. Braams, Mituhiro Fukuda, Maho Nakata +4 more

Bulletin of the American Physical SocietyMar 23, 20050 citations

The reduced density matrix method for electronic structure calculations: Application of semidefinite programming to N-fermion systems

Zhengji Zhao

Jan 1, 20055 citations

Reduced density matrix approach to calculation of electronic structure

Bastiaan J. Braams, Shidong Jiang, Madhu V. Nayakkankuppam +2 more

APSNov 1, 19980 citations

Wave Function Based Quantum Chemistry

Trygve Ulf Helgaker, Poul Jørgensen, Jeppe Olsen +1 more

Abstract For Abstract see ChemInform Abstract in Full Text.

ChemInformJun 16, 20042 citations

Methods for electronic‐structure calculations: Overview from a reduced‐density‐matrix point of view

P. Ziesche, Ferenc Tasnádi

Abstract The methods of quantum chemistry and solid state theory to solve the many‐body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant expansion, and N‐representability), and their determining equations (contracted Schrödinger equations), and we summarize recent extensions and generalizations of the traditional quantum chemical methods, of the density functional theory, and of the quasiparticle theory: from finite to extended systems (incremental method), from density‐to‐density matrix (density matrix functional theory), from weak to strong correlation (dynamical mean field theory), from homogeneous (Kimball–Overhauser approach) to inhomogeneous and finite systems. Measures of the correlation strength are discussed. The cumulant two‐body reduced density matrix proves to be a key quantity. Its spectral resolution contains geminals, possibly the solutions of an approximate effective two‐body equation, and we sketch the idea of how its contraction sum rule can be used for a variational treatment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004Abstract The methods of quantum chemistry and solid state theory to solve the many‐body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant expansion, and N‐representability), and their determining equations (contracted Schrödinger equations), and we summarize recent extensions and generalizations of the traditional quantum chemical methods, of the density functional theory, and of the quasiparticle theory: from finite to extended systems (incremental method), from density‐to‐density matrix (density matrix functional theory), from weak to strong correlation (dynamical mean field theory), from homogeneous (Kimball–Overhauser approach) to inhomogeneous and finite systems. Measures of the correlation strength are discussed. The cumulant two‐body reduced density matrix proves to be a key quantity. Its spectral resolution contains geminals, possibly the solutions of an approximate effective two‐body equation, and we sketch the idea of how its contraction sum rule can be used for a variational treatment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

International Journal of Quantum ChemistryJan 1, 20042 citations

ChemInform Abstract: Applications of Density Matrix Renormalization Group to Problems in Magnetism

G A Gehring, Robert J. Bursill, Tao Xiang

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

ChemInformJun 24, 19970 citations

Methods for Electronic Structure Calculations: Overview from a Reduced‐Density‐Matrix Point of View

Abstract

Related papers

Methods for Electronic Structure Calculations: Overview from a Reduced‐Density‐Matrix Point of View

Abstract

Related papers