Efficient Total Energy Calculations from Self-Energy Models

Abstract

We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of many-body perturbation theory by using an efficient model of the self-energy, that nevertheless retains the main features of the exact operator. The method shows promising performance when tested against quantum Monte Carlo results for the linear response of the homogeneous electron gas and structural properties of bulk silicon.

5 pages, 2 Figures. To appear in Physical Review Letters

References in corpus (2)

• Finite size errors in quantum many-body simulations of extended systems
• Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions

Cited by in corpus (9)

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• Diagrammatic self-energy approximations and the total particle number
• Many-body approach to infinite non-periodic systems: application to the surface of semi-infinite jellium
• $GW$ self-screening error and its correction using a local density functional
• A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates