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n-electrons system (52) 52
peierls-hubbard model (38) 38
physics, atomic, molecular & chemical (36) 36
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physics, condensed matter (23) 23
chemistry, physical (22) 22
irreducible brillouin conditions (22) 22
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x = cl (5) 5
analysis (4) 4
angular overlap model (4) 4
basis-sets (4) 4
cdw (4) 4
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complete active space self-consistent field (4) 4
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electron spin (4) 4
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ab initio multireference methods (3) 3
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anionic polymerization (3) 3
charge density wave (3) 3
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Journal of the Physical Society of Japan, ISSN 0031-9015, 2006, Volume 75, Issue 12, pp. 123701 - 1"-"123701-4
Photoconversion from a charge density wave (CDW) state to a Mott-Hubbard (MH) state in a one-dimensional (1D) extended Peierls-Hubbard system is observed by... 
photoinduced phase transition | Mott-Hubbard | coherent oscillation | charge density wave | Coherent oscillation | Charge density wave | Photoinduced phase transition | N-ELECTRONS SYSTEM | TRANSITION-METAL COMPLEXES | MIXED-VALENCE | PHYSICS, MULTIDISCIPLINARY | NONLINEAR LATTICE-RELAXATION | TRANSFER EXCITATION | 2-BAND MODEL | SOLITON
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2011, Volume 134, Issue 21, pp. 214116 - 214116-19
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number... 
SINGLE-REFERENCE FORMALISM | CONFIGURATION-INTERACTION CALCULATIONS | REDUCED DENSITY-MATRICES | N-ELECTRON SYSTEMS | QUANTUM-CHEMISTRY | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | POTENTIAL-ENERGY CURVES | SIZE-EXTENSIVE MODIFICATION | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2010, Volume 132, Issue 23, pp. 234107 - 234107-8
The multireference normal order theory, introduced by Kutzelnigg and Mukherjee [ J. Chem. Phys. 107 , 432 ( 1997 )] , is defined explicitly, and an algebraic... 
REDUCED DENSITY-MATRICES | N-ELECTRON SYSTEMS | IRREDUCIBLE BRILLOUIN CONDITIONS | RECONSTRUCTION | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LOWER-ORDER | CUMULANT EXPANSION | STATE | higher order statistics | CONTRACTED SCHRODINGER-EQUATIONS | FORMULATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 290 - 302
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 03/2006, Volume 39, Issue 3, pp. 207 - 215
For 50 years, progress toward the direct calculation of the ground-state two-electron reduced density matrix (2-RDM) was stymied from an inability to constrain... 
N-ELECTRON SYSTEMS | VARIATIONAL METHOD | REPRESENTABILITY | IRREDUCIBLE BRILLOUIN CONDITIONS | RECONSTRUCTION | CONTRACTED SCHRODINGER-EQUATION | CUMULANT EXPANSION | APPROXIMATE SOLUTION | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PROGRAMMING ALGORITHM | Schrodinger equation | Chemical properties | Quantum chemistry | Structure | Analysis | Electrons
Journal Article
Chemical Physics, ISSN 0301-0104, 06/2012, Volume 401, pp. 50 - 61
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 02/2007, Volume 75, Issue 2
A recent advance in the theory of the contracted Schrodinger equation (CSE), in which only the anti-Hermitian part of the equation is solved, permits the... 
PERTURBATION-THEORY | N-ELECTRON SYSTEMS | WAVE-FUNCTIONS | VARIATIONAL METHOD | IRREDUCIBLE BRILLOUIN CONDITIONS | MANY-BODY PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | LOWER-ORDER | CUMULANT EXPANSION | APPROXIMATE SOLUTION | OPTICS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 2, p. 024107
Density cumulant functional theory (DCFT) is a theory that, in principle, can compute energies and properties exactly without a wavefunction. To accomplish... 
N-ELECTRON SYSTEMS | WAVE-FUNCTIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | CORRELATED MOLECULAR CALCULATIONS | CANONICAL TRANSFORMATION THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | CHEMISTRY | CONTRACTED SCHRODINGER-EQUATION | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2010, Volume 133, Issue 17, pp. 174122 - 174122-5
Density cumulant functional theory [ W. Kutzelnigg , J. Chem. Phys. 125 , 171101 ( 2006 ) ] is implemented for the first time. Benchmark results are provided... 
N-ELECTRON SYSTEMS | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | CORRELATED MOLECULAR CALCULATIONS | MATRICES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMS | CONTRACTED SCHRODINGER-EQUATIONS | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2009, Volume 131, Issue 17, pp. 174109 - 174109-17
Journal Article
by Ie, Y
JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, ISSN 0037-9980, 01/2012, Volume 70, Issue 1, pp. 24 - 35
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 10, p. 104104
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2010, Volume 110, Issue 5, pp. 963 - 974
In this article, we investigate discretization schemes to represent Sturmian functions for both positive and negative energies in the presence of a long range... 
Sturmian function | phase shift | scattering | critical charge | Critical charge | Phase shift | Scattering | MATRIX | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | N-ELECTRON ATOMS | SYSTEMS
Journal Article