A Quantum Monte Carlo Approach to the Adiabatic Connection Method

Details A Quantum Monte Carlo Approach to the Adiabatic Connection Method A Quantum Monte Carlo Approach to the Adiabatic Connection Method

1998-06-05

arxiv.org/abs/cond-mat/9806074v1

Physics

Condensed Matter

Materials Science

to be published in Advances in Quantum Chemistry

Scientific paper

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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