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Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 81, Issue 6, 2010, Pages

Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications

(1) Mazziotti, David A a

a UNIVERSITY OF CHICAGO (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; BASIS SETS; BOND DISTANCE; BOND-BREAKING; CIS AND TRANS ISOMERS; COMPUTATIONAL COSTS; CONFIGURATION INTERACTIONS; CUMULANT EXPANSION; CUMULANTS; DIRECT CALCULATION; DOUBLE EXCITATIONS; ELECTRON WAVE FUNCTIONS; ENERGY FUNCTIONALS; FIRST-ORDER; GROUND-STATE ENERGIES; HYDROGEN FLUORIDE; ISOMERIZATION REACTION; N-REPRESENTABILITY; NON EQUILIBRIUM; PARAMETERIZED; PARAMETRIZATIONS; REDUCED-DENSITY MATRIX; RELATIVE ENERGIES; SCHWARZ; SECOND ORDERS; SINGLE EXCITATION;

ISOMERIZATION; ISOMERS; QUANTUM THEORY;

COST REDUCTION;

EID: 77954184924 PISSN: 10502947 EISSN: 10941622 Source Type: Journal
DOI: 10.1103/PhysRevA.81.062515 Document Type: Article

Times cited : (54)

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