Expectation values of single-particle operators in the random phase approximation ground state

Kosov, D.S. (2017) Expectation values of single-particle operators in the random phase approximation ground state. Journal of Chemical Physics, 146. pp. 1-4.

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Abstract

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calcula- tion of molecular dipole moments for a set of representative molecules.

Item ID: 47010
Item Type: Article (Refereed Research - C1)
Keywords: ground states; electric dipole moments; wave functions; excited states; set theory
ISSN: 1089-7690
Date Deposited: 05 Feb 2017 22:57
FoR Codes: 02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics @ 100%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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