Efficient Total Energy Calculations from Self-Energy Models

Paula Sánchez-Friera and R. W. Godby
Phys. Rev. Lett. 85, 5611 – Published 25 December 2000
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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.

  • Received 14 July 2000

DOI:https://doi.org/10.1103/PhysRevLett.85.5611

©2000 American Physical Society

Authors & Affiliations

Paula Sánchez-Friera and R. W. Godby

  • Department of Physics, University of York, Heslington, York YO10 5DD, United Kingdom

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Issue

Vol. 85, Iss. 26 — 25 December 2000

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