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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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 Type:||Article (Refereed Research - C1)|
|Keywords:||ground states; electric dipole moments; wave functions; excited states; set theory|
|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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