ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems

Abstract

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES

References in corpus (75)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Continuous-time Monte Carlo methods for quantum impurity models
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Strong electronic correlations from Hund's coupling
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Calculations of Hubbard U from first-principles
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Emergence of the nematic electronic state in FeSe
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Unified explanation of the Kadowaki-Woods ratio in strongly correlated materials
• Extended Dynamical Mean Field Theory and GW method
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• The key ingredients of the electronic structure of FeSe
• Kosterlitz-Thouless Transition and Short Range Spatial Correlations in an Extended Hubbard Model
• Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2
• Spin dynamics and an orbital-antiphase pairing symmetry in iron-based superconductors
• Non Fermi Liquid Behaviour near a $T=0$ spin-glass transition
• w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Observation of two distinct $d_{xz}/d_{yz}$ band splittings in FeSe
• Free energy from stationary implementation of the DFT+DMFT functional
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Double Counting in LDA+DMFT - The Example of NiO
• LDA+DMFT computation of the electronic spectrum of NiO
• Effective action approach to strongly correlated fermion systems
• Local correlations and hole doping in NiO: a dynamical mean field study
• Updated Core Libraries of the ALPS Project
• Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
• Dynamical Screening in Correlated Electron Materials
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
• Electronic structure of Pu and Am metals by self consistent relativistic GW
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Strong Pressure Dependent Electron-Phonon Coupling in FeSe
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Many-Body Approximation Scheme Beyond GW
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO${}_3$
• Ground State Properties of Simple Elements from GW Calculations
• $i$QIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit
• Merging GW with DMFT and non-local correlations beyond
• Neutron scattering Measurements of the phonon density of states of FeSe${}_{1-x}$ superconductors
• Dynamical screening in correlated electron systems - from lattice models to realistic materials
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
• GW approximation with LSDA+U method and applications to NiO, MnO, and V${}_2$O${}_3$
• Correlation-driven topological Fermi surface transition in FeSe
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
• Cubic interaction parameters for t2g Wannier orbitals
• Anisotropic Correlated Electronic Structure of Colossal Thermopower Marcasite FeSb${}_2$

Cited by in corpus (25)

• Ab Initio Full Cell GW+DMFT for Correlated Materials
• Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
• EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering
• Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• The Wannier Function Software Ecosystem for Materials Simulations
• Photo-induced nonequilibrium states in Mott insulators
• $\mathrm{F}{\mathrm{e}}_3\mathrm{GeT}{\mathrm{e}}_2$: A site-differentiated Hund metal
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Hund physics landscape of two-orbital system
• Orbital Selective Mott Transition Effects and Non-Trivial Topology of Iron Chalcogenide
• Description of resonant inelastic x-ray scattering in correlated metals
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Accelerated impurity solver for DMFT and its diagrammatic extensions
• Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order
• Electronic structure of van der Waals ferromagnet CrI${}_3$ from self consistent vertex corrected GW approaches
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
• Low-energy perspective on two-orbital Hund metals and the case of LaNiO2
• Crystallographic defects in Weyl semimetal LaAlGe
• Frozen spin ratio and the detection of Hund correlations
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• DFT+DMFT with natural atomic orbital projectors
• Fragility of Topology under Electronic Correlations in Iron Chalcogenides