TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

Abstract

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-structure plotting or the calculation of transport properties are also implemented. The package comes with a fully charge self-consistent interface to the Wien2k band structure code, as well as a generic interface that allows to use TRIQS/DFTTools together with a large variety of DFT codes. It is distributed under the GNU General Public License (GPLv3).

18 pages, 6 figures, Comp. Phys. Comm. accepted version

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• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$

Cited by in corpus (127)

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• Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions
• Hallmarks of Hund's coupling in the Mott insulator Ca${}_2$RuO${}_4$
• Fork Tensor Product States - Efficient Three Orbital Real Time DMFT Solver
• Strongly correlated materials from a numerical renormalization group perspective: How the Fermi-liquid state of Sr${}_2$RuO${}_4$ emerges
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• Crystal field splittings in rare earth-based hard magnets: an ab initio approach
• Mechanism and Control Parameters of the Coupled Structural and Metal-Insulator Transition in Nickelates
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• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Imaginary-time matrix product state impurity solver in a real material calculation: Spin-orbit coupling in Sr${}_2$RuO${}_4$
• Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene
• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
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• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Fermi-liquid behavior and thermal conductivity of ε-iron at Earth's core conditions
• Ferro-octupolar order and low-energy excitations in d${}^2$ double perovskites of Osmium
• Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
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• Renormalization of effective interactions in a negative charge-transfer insulator
• Relativistic Self-Consistent $GW$: Exact Two-Component Formalism with One-Electron Approximation for Solids
• Electronic correlations and transport in iron at Earth's core conditions
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• Two-site fluctuations and multipolar superexchange interactions in strongly correlated systems
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• The Wannier Function Software Ecosystem for Materials Simulations
• Dynamical Mean-Field Theory on the Real-Frequency Axis: p-d Hybridizations and Atomic Physics in SrMnO${}_3$
• Orbitally selective breakdown of Fermi liquid quasiparticles in Ca${}_{1.8}$Sr${}_{0.2}$RuO${}_4$
• Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics
• Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of SrVO${}_3$
• Hidden order and multipolar exchange striction in a correlated f-electron system
• Large effects of subtle electronic correlations on the energetics of vacancies in alpha-Fe
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Correlated electronic structure of a quintuple-layer nickelate
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• Oxygen Vacancies in Strontium Titanate: a DFT+DMFT study
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Spin-orbital Jahn-Teller bipolarons
• Correlation-Induced Octahedral Rotations in SrMoO${}_3$
• Hall and Faraday effects in interacting multi-band systems with arbitrary band topology and spin-orbit coupling
• Importance of effective dimensionality in manganese pnictides
• The fate of quasiparticles at high-temperature
• Emergence of a ferromagnetic insulating state in LaMnO${}_3$/SrTiO${}_3$ heterostructures: The role of strong electronic correlations and strain
• Many-body electronic structure of $d^{9-\delta }$ layered nickelates
• Correlated electronic structure and optical response of rare-earth-based semiconductors
• Spin-orbit and anisotropic strain effects on the electronic correlations of Sr${}_2$RuO${}_4$
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• Analytic continuation-free Green's function approach to correlated electronic structure calculations
• The importance of electronic correlations in exploring the exotic phase diagram of layered Li${}_x$MnO${}_2$
• Signatures of spin-orbital states of ${t_{2g}}^2$ system in the optical conductivity : The case of $R$VO${}_3$ ($R$=Y and La)
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• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Robust atomic orbital in the cluster magnet LiMoO2
• Quantum Confinement Induced Metal-Insulator Transition in Strongly Correlated Quantum Wells of SrVO${}_3$ Superlattice
• Electronic structure of the highly conductive perovskite oxide SrMoO${}_3$
• Decomposing imaginary time Feynman diagrams using separable basis functions: Anderson impurity model strong coupling expansion
• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to $d^4$ perovskites
• Anomalously large spin-dependent electron correlation in nearly half-metallic ferromagnet CoS${}_2$
• The Mott transition in the 5d${}^1$ compound Ba${}_2$NaOsO${}_6:$ a DFT+DMFT study with PAW spinor projectors
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Importance of electronic correlations for the magnetic properties of the two-dimensional ferromagnet CoBr${}_2$
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• DFT+DMFT study of oxygen vacancies in a Mott Insulator
• Effect of geometry on magnetism of Hund's metals: A case study with BaRuO${}_3$
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• LinReTraCe: The Linear Response Transport Centre
• Decoupling the effects of geometry and nature of strain in LaMnO${}_3$: Interplay of dynamic correlations and uniaxial strain driving magnetic phase transitions
• Multipolar interactions and magnetic excitation gap in d${}^3$ spin-orbit Mott insulators
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• Signatures of Hund Metal and finite-frequency nesting in Sr${}_2$RuO${}_4$ Revealed by Electronic Raman Scattering
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• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment
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• Hund flat band in a frustrated spinel oxide
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
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• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Strain-driven switching between antiferromagnetic states in frustrated antiferromagnet UO2 probed by exchange bias effect
• Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core
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• Near room-temperature ferromagnetism from double-exchange in the van der Waals material CrGeTe${}_3$: evidence from optical conductivity under pressure
• Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate
• From localized 4f electrons to anisotropic exchange interactions in ferromagnetic CeRh6Ge4
• Mixed-configuration approximation for multiorbital systems out of equilibrium
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Photoemission and Dynamical Mean Field Theory Study of Electronic Correlation in a $t_{2g}^5$ Metal of SrRhO${}_3$ Thin Film
• Strain tunable electronic ground states in two-dimensional iridate thin films
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Quantitative theory of magnetic properties of elemental praseodymium
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$
• Giant orbital magnetoresistance in the antiferromagnet CoO driven by dynamic orbital angular momentum interaction
• Layer controlled orbital selective Mott transition in monolayer nickelate
• Polaron-driven switching of octupolar order in doped 5d${}^2$ double perovskite
• 5d-mediated indirect exchange and effective spin Hamiltonians in Ce triangular-lattice delafossites
• Strain Engineering of van Hove Singularity and Coupled Itinerant Ferromagnetism in Quasi-2D Oxide Superlattices
• From Slater to Mott physics: epitaxial engineering of electronic correlations in oxide interfaces
• Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes
• Strong-coupling formula for momentum-dependent susceptibilities in dynamical mean-field theory