Efficient total energy calculations from self-energy models

P. Sánchez-Friera; R.W. Godby

doi:10.1103/PhysRevLett.85.5611

Efficient total energy calculations from self-energy models

P. Sánchez-Friera, R.W. Godby

Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	5611-5614
Number of pages	3
Journal	Physical Review Letters
Volume	85
DOIs	https://doi.org/10.1103/PhysRevLett.85.5611
Publication status	Published - 2000

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10.1103/PhysRevLett.85.5611

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title = "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.",

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AB - 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.

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JO - Physical Review Letters

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