Applications of DFT+DMFT in Materials Science

Abstract

First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First principles Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at non-experts, we review the basics and some applications of DFT+DMFT.

References in corpus (24)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Continuous-time Monte Carlo methods for quantum impurity models
• Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2
• Electrodynamics of Correlated Electron Materials
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Double Counting in LDA+DMFT - The Example of NiO
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Doped Mott insulator as the origin of heavy Fermion behavior in LiV2O4
• Electronic correlations determine the phase stability of iron up to the melting temperature
• Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
• Correlated materials design: prospects and challenges
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
• Dynamic electronic correlation effects in NbO${}_2$ as compared to VO${}_2$
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Combining the Hybrid Functional Method with Dynamical Mean-Field Theory
• The role of non-spherical double counting in DFT+DMFT: total energy and structural optimization of pnictide superconductors

Cited by in corpus (28)

• The Hubbard Model
• Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of $M_2$Mo${}_3$O${}_8$ ($M$=Fe, Mn) polar magnets
• Strain Tuning of Plasma Frequency in Vanadate, Niobate, and Molybdate Perovskite Oxides
• The Wannier Function Software Ecosystem for Materials Simulations
• Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
• Cation Order Control of Correlations in Double Perovskite Sr${}_2$VNbO${}_6$
• Electronic correlations in the semiconducting half-Heusler compound FeVSb
• Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
• Gating-Induced Mott Transition in NiS${}_2$
• Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
• Anderson impurity solver integrating tensor network methods with quantum computing
• Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Manifestation of incoherent-coherent crossover and non-Stoner magnetism in the electronic structure of Fe${}_3$GeTe${}_2$
• Loop-current order through the kagome looking glass
• Band structure picture for topology in strongly correlated systems with the ghost Gutzwiller ansatz
• Bath parameterization in multi-band cluster Dynamical Mean-Field Theory
• Ghost Embedding Bridging Chemistry and One-Body Theories
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Mott metal-insulator transition in a modified periodic Anderson model: Insights from entanglement entropy and role of short-range spatial correlations
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
• Electronic and structural properties of Rh- and Pd-based kagome layered shandites from first principles
• Response to comment on "Spin-lattice coupling and the emergence of the trimerized phase in the $S=1$ kagome antiferromagnet Na${}_2$Ti${}_3$Cl${}_8$", Phys. Rev. Lett. 124, 167203 (2020)