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

TL;DR

This paper presents a new method for calculating matrix elements of single-particle operators in the RPA ground state, enabling more accurate molecular property predictions.

Contribution

It introduces a practical and simple expression for molecular properties using RPA amplitudes, derived from the explicit RPA ground state wavefunction.

Findings

Successfully calculated molecular dipole moments for various molecules

Demonstrated the method's applicability to molecular property computations

Provided a new tool for correlated electronic structure calculations

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 practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.