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. 054103. pp. 1-4.
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DOI: 10.1063/1.4974985
View at Publisher Website: http://dx.doi.org/10.1063/1.4974985
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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 (Research - C1) |
| ISSN: | 1089-7690 |
| Keywords: | ground states; electric dipole moments; wave functions; excited states; set theory |
| Date Deposited: | 05 Feb 2017 22:57 |
| FoR Codes: | 51 PHYSICAL SCIENCES > 5102 Atomic, molecular and optical physics > 510201 Atomic and molecular physics @ 100% |
| SEO Codes: | 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100% |
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