Merging GW with DMFT and non-local correlations beyond

J. M. Tomczak; P. Liu; Alessandro Toschi; G. Kresse; K. Held

doi:10.1140/epjst/e2017-70053-1

Merging GW with DMFT and non-local correlations beyond

J. M. Tomczak
, P. Liu
, Alessandro Toschi
, G. Kresse
, K. Held (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO ₃.

Original language	English
Pages (from-to)	2565-2590
Number of pages	26
Journal	European Physical Journal. Special Topics
Volume	226
Issue number	11
DOIs	https://doi.org/10.1140/epjst/e2017-70053-1
Publication status	Published - Jul 2017

Funding

We thank F. Aryasetiawan, S. Biermann, L. Boehnke, M. Casula, P. Gunacker, M. Kaltak, G. Li, A. Lichtenstein, T. Miyake, A. van Roekeghem, G. Rohringer, G. Sangiovanni, T. Schafer, C. Taranto, and M. Wallerberger for fruitful discussions and cooperations. In particular we are grateful to A. Hausoel and D. Springer for implementing U(omega) in w2dynamics, to D. Springer for crucially contributing to the presented GW+DMFT calculations, as well as to A. Galler and P. Thunstrom for implementing the AbinitioD Gamma A algorithm and the SrVO<INF>3</INF> calculation. Financial support is acknowledged from the Austrian Science Fund (FWF) through the project I 1395-N26 as part of the research unit FOR 1346 of the Deutsche Forschungsgemeinschaft (DFG). P. Liu is grateful to the China Scholarship Council (CSC)-FWF Scholarship Program. Open access funding provided by Institute of Solid State Physics, TU Wein.

Austrian Fields of Science 2012

103025 Quantum mechanics
103036 Theoretical physics
103015 Condensed matter
103009 Solid state physics

Keywords

MEAN-FIELD THEORY
AB-INITIO CALCULATIONS
ELECTRONIC-STRUCTURE CALCULATIONS
DYNAMICAL VERTEX APPROXIMATION
SPACE-TIME METHOD
HUBBARD-MODEL
INFINITE DIMENSIONS
FERMION SYSTEMS
TRANSITION
TEMPERATURE

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10.1140/epjst/e2017-70053-1Licence: CC BY 4.0

http://phaidra.univie.ac.at/o:715302Licence: CC BY 4.0

Cite this

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title = "Merging GW with DMFT and non-local correlations beyond",

abstract = "We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO 3. ",

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author = "Tomczak, \{J. M.\} and P. Liu and Alessandro Toschi and G. Kresse and K. Held",

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year = "2017",

month = jul,

doi = "10.1140/epjst/e2017-70053-1",

language = "English",

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AU - Tomczak, J. M.

AU - Liu, P.

AU - Toschi, Alessandro

AU - Kresse, G.

AU - Held, K.

PY - 2017/7

Y1 - 2017/7

N2 - We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO 3.

AB - We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO 3.

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KW - DYNAMICAL VERTEX APPROXIMATION

KW - SPACE-TIME METHOD

KW - HUBBARD-MODEL

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KW - FERMION SYSTEMS

KW - TRANSITION

KW - TEMPERATURE

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ER -

Merging GW with DMFT and non-local correlations beyond

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Funding

Austrian Fields of Science 2012

Keywords

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Merging GW with DMFT and non-local correlations beyond

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