Electronic structure calculations with dynamical mean-field theory

By Gabriel Kotliar, S. Savrasov, K. Haule, V. Oudovenko, Olivier Parcollet, C. Marianetti. 2005

1,736 citations recorded by the source corpus.

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly{correlated materials where the one{electron description breaks down. We illustrate the method with several examples where interactions play a dominant role: systems near metal{insulator transition, systems near volume collapse transition, and systems with local moments.

Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/37a77bfb7d594711377eb5e9ae3e1fec8ebc4235

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Condensed Matter Physics

In Electronic, Optical and Magnetic Materials

In Materials Chemistry

Citations in the corpus

Defects in correlated metals and superconductors (2007, background): “Closely related is dynamical mean field theory, a combination of analytic and numerical tools allowing quantitative and accurate determinations of metal insulator transitions (Georges et al., 1996; Kakehashi, 2004; Kotliar et al., 2006; Kyung et al., 2006).”
Continuous-time Monte Carlo methods for quantum impurity models (2010, background): “…“cluster” (Maier et al., 2005a) formulations (see also (Potthoff, 2006)) and to reviews of the combination of the formalism with modern electronic structure theory which provides an important step towards an ab-initio description of strongly correlated compounds (Held, 2007; Kotliar et al., 2006).”
A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates (2019, methodology): “We perform first-principles calculations using density functional theory (DFT) [34, 35], maximally localized Wannier functions (MLWF) to construct the non-interacting tightbinding models [59] and dynamical mean field theory (DMFT) [36, 37] to solve the interacting models.”
Colloquium : Topological band theory (2016, background): “(Peverati and Truhlar 2014; Capelle and Campo Jr. 2013; Held et al. 2006; Maier et al. 2005; Kotliar et al. 2006; Das, Markiewicz, and Bansil 2014) It is natural to expect that the combined effects of strong correlations and SOC would give rise to entirely new classes of TIs.”
Inelastic x-ray scattering by electronic excitations under high pressure (2008, result): “These new values of the f -occupation can be compared to recent ab initio calculations using dynamical mean-field theory (DMFT) (Georges et al., 1996; Kotliar et al., 2006).”
Half-metallic ferromagnets: From band structure to many-body effects (2007, background): “It will give just an estimation of correlations effects in VAs, since for exact value of U one need to perform a complicated analyse of screening effects in this compound (Aryasetiawan et al., 2004; Kotliar et al., 2006).”
Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory (2017, methodology): “Building on its success, DMFT nowadays is routinely employed for realistic material and non-equilibrium calculations, for reviews see Held et al., 2006, Kotliar et al., 2006, Held, 2007, Katsnelson et al., 2008 and Aoki et al., 2014, respectively.”
Strength of correlations in electron- and hole-doped cuprates (2010, methodology): “Here, we use a recently developed first-principles metho”
Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model (2020, background): “The dynamical cluster approximation (DCA), and cellular DMFT (CDMFT) provide one possible route to systematically include spatial correlations within the DMFT framework, beyond the single-site approximation [29–32].”