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Computation 2018, 6(1), 26; https://doi.org/10.3390/computation6010026

Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

Department of Physics, Division of Mathematical Physics, Lund University, Professorsgatan 1, 223 63 Lund, Sweden
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Received: 27 February 2018 / Revised: 12 March 2018 / Accepted: 13 March 2018 / Published: 19 March 2018
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
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Abstract

Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended) dynamical mean-field theory ( G W +EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones. View Full-Text
Keywords: electronic structure; strongly correlated materials; GW-approximation; dynamical mean-field theory; density functional theory; GW+DMFT; first-principle approaches electronic structure; strongly correlated materials; GW-approximation; dynamical mean-field theory; density functional theory; GW+DMFT; first-principle approaches
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Nilsson, F.; Aryasetiawan, F. Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials. Computation 2018, 6, 26.

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