Local Self-Energy Approach for Electronic Structure Calculations
- 7 June 2006
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 96 (22) , 226403
- https://doi.org/10.1103/physrevlett.96.226403
Abstract
Using a novel self-consistent implementation of Hedin’s perturbation theory, we calculate space- and energy-dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second- to third-nearest neighbors. Corrections beyond are evaluated and shown to be completely localized within a single unit cell. This can be viewed as a fully self-consistent implementation of the dynamical mean field theory for electronic structure calculations of real solids using a perturbative impurity solver.
Keywords
All Related Versions
This publication has 26 references indexed in Scilit:
- Self-Consistent Green Function Approach for Calculation of Electronic Structure in Transition MetalsPhysical Review Letters, 2002
- Effective-action approach to strongly correlated fermion systemsPhysical Review B, 2001
- VARIATIONAL TOTAL ENERGIES FROM Φ- AND Ψ- DERIVABLE THEORIESInternational Journal of Modern Physics B, 1999
- TheGWmethodReports on Progress in Physics, 1998
- Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensionsReviews of Modern Physics, 1996
- Self-energy operators and exchange-correlation potentials in semiconductorsPhysical Review B, 1988
- First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and InsulatorsPhysical Review Letters, 1985
- Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent CrystalPhysical Review Letters, 1980
- New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas ProblemPhysical Review B, 1965
- Ground-State Energy of a Many-Fermion System. IIPhysical Review B, 1960