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arxiv: cond-mat/9806074 · v1 · pith:NJOJ3N54new · submitted 1998-06-05 · ❄️ cond-mat.mtrl-sci · cond-mat.str-el

A Quantum Monte Carlo Approach to the Adiabatic Connection Method

classification ❄️ cond-mat.mtrl-sci cond-mat.str-el
keywords densitymethodadiabaticapproachapproximationcarloconnectionexchange-correlation
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We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state many-body wavefunction for different values of the Coulomb coupling constant. We use the method to study an electron gas in the presence of a cosine-wave potential. For this system we present results for the exchange-correlation hole and exchange-correlation energy density, and compare our findings with those from the local density approximation and generalized gradient approximation.

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