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arxiv: 1608.06649 · v2 · pith:WIIK6HZZnew · submitted 2016-08-23 · ⚛️ physics.chem-ph · cond-mat.mes-hall

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

classification ⚛️ physics.chem-ph cond-mat.mes-hall
keywords approximationphaserandomgroundstatemolecularoperatorssingle-particle
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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 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.

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