Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique

Abstract

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green's function and wave function formulations for bulk and layered systems. The suite's full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, most importantly density functional theory, LDA+U, quasi-particle self-consistent GW and combinations of these with dynamical mean field theory. This paper details the technical and theoretical bases of these methods, their implementation in Questaal, and provides an overview of the code's design and capabilities.

a number of small corrections

References in corpus (61)

• Maximally-localized generalized Wannier functions for composite energy bands
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Continuous-time Monte Carlo methods for quantum impurity models
• Quantum Cluster Theories
• Quasiparticle Self-Consistent GW Theory
• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
• 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
• Libxc: a library of exchange and correlation functionals for density functional theory
• 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
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Correlated metals and the LDA+U method
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Polaron Problem by Diagrammatic Quantum Monte Carlo
• Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Rotationally-invariant slave-boson formalism and momentum dependence of the quasiparticle weight
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Self-consistent GW: All-electron implementation with localized basis functions
• Adequacy of Approximations in GW Theory
• Band Offsets at the Si/SiO${}_2$ Interface from Many-Body Perturbation Theory
• Fully self-consistent $GW$ and quasi-particle self-consistent $GW$ for molecules
• Spin lifetimes of electrons injected into GaAs and GaN
• Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations
• Tunneling anisotropic magnetoresistance driven by resonant surface states: First-principles calculations of Fe(001) surface
• Wannier-function approach to spin excitations in solids
• GW method applied to localized 4f electron systems
• Beyond the quasiparticle approximation: Fully self-consistent $GW$ calculations
• Why Ni${}_3$Al is an itinerant ferromagnet but Ni${}_3$Ga is not
• Dynamical screening effects in correlated materials: plasmon satellites and spectral weight transfers from a Green's function ansatz to extended dynamical mean field theory
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Reversal of spin polarization in Fe/GaAs (001) driven by resonant surface states: First-principles calculations
• First-principles Theory of Nonlocal Screening in Graphene
• The exchange coupling and spin waves in metallic magnets: removal of the long-wave approximation
• Cubic Dresselhaus Spin-Orbit Coupling in 2D Electron Quantum Dots
• Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation
• Accurate optical properties from first principles: a Quasiparticle Self consistent GW plus Bethe-Salpeter Equation approach
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Theory of spin loss at metallic interfaces
• First-principles calculation of spin-orbit torque in a Co/Pt bilayer
• Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method
• Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system
• All-electron quasi-particle self-consistent $GW$ band structures for SrTiO${}_3$ including lattice polarization corrections in different phase
• Slave-Boson Functional-Integral Approach to the Hubbard Model with Orbital Degeneracy
• Impact ionization rates for Si, GaAs, InAs, ZnS, and GaN in the $GW$ approximation
• First-principles analysis of spin-disorder resistivity of Fe and Ni
• Spin wave dispersion of 3d ferromagnets based on QSGW calculations
• Justifying quasiparticle self-consistent schemes via gradient optimization in Luttinger-Ward theory
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
• Local Self-Energy Approach For Electronic Structure Calculations
• Formulation of the augmented plane-wave and muffin-tin orbital method
• Strain-Induced Conduction Band Spin Splitting in GaAs from First Principles Calculations
• Low Energy, Coherent, Stoner-like Excitations in CaFe${}_2$As${}_2$
• Self-consistent local GW method: Application to 3d and 4d metals
• Evening out the spin and charge parity to increase T${}_c$ in unconventional superconductor Sr_{2}RuO_{4}

Cited by in corpus (76)

• Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• QS$G\hat{W}$: Quasiparticle Self consistent $GW$ with ladder diagrams in $W$
• Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials
• Scalable Molecular GW Calculations: Valence and Core Spectra
• Excitons in Bulk and Layered Chromium Tri-Halides: From Frenkel to the Wannier-Mott Limit
• Orbital relaxation length from first-principles scattering calculations
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Electronic Structure of Chromium Trihalides beyond Density Functional Theory
• First principles vs second principles: Role of charge self-consistency in strongly correlated systems
• Magnon-mediated exciton-exciton interaction in a van der Waals antiferromagnet
• Interfacial contributions to spin-orbit torque and magnetoresistance in ferromagnet/heavy-metal bilayers
• Buckled honeycomb group-$V$--$S_6$ symmetric $(d-2)$ higher order topological insulators
• Optical response and band structure of LiCoO2 including electron-hole interaction effects
• Electron-Phonon-Driven Three-Dimensional Metallicity in an Insulating Cuprate
• A Theory for Colors of Strongly Correlated Electronic Systems
• Supercurrent decay in ballistic magnetic Josephson junctions
• Breakdown of the drift-diffusion model for transverse spin transport in a disordered Pt film
• Topological band structure transitions in honeycomb antimonene as function of buckling
• Possible phonon-induced electronic bi-stability in VO${}_2$ for ultrafast memory at room temperature
• Generalized magnetoelectronic circuit theory and spin relaxation at interfaces in magnetic multilayers
• Unconventional Spintronics from Chiral Perovskites
• Tunable spin-orbit coupling in two-dimensional InSe
• Controlling T${}_c$ through band structure and correlation engineering in collapsed and uncollapsed phases of iron arsenides
• Roadmap on Quantum Magnetic Materials
• Interplay between band structure and Hund's correlation to increase T${}_c$ in FeSe
• Crossover from weakly indirect to direct excitons in atomically thin films of InSe
• Lattice fluctuations, not excitonic correlations, mediated electronic localization in TiSe${}_2$
• Effect of interfacial intermixing on spin-orbit torque in Co/Pt bilayers
• Unveiling temperature dependence mechanisms of perpendicular magnetic anisotropy at Fe/MgO interfaces
• Quasiparticle self-consistent $GW$ band structures and high-pressure phase transitions of LiGaO${}_2$ and NaGaO$_2
• Orbital Hall effect in transition metals from first-principles scattering calculations
• Role of nematicity in controlling spin fluctuations and superconducting Tc in bulk FeSe
• Improved quasiparticle self-consistent electronic band structure and excitons in $\beta$-LiGaO${}_2$
• Distinct Magneto-Optical Response of Frenkel and Wannier Excitons in CrSBr
• Giant magnetic and optical anisotropy in cerium-substituted M-type strontium hexaferrite driven by 4$f$ electrons
• Electron microscopy and spectroscopic study of structural changes, electronic properties and conductivity in annealed Li${}_x$CoO${}_2$
• $\beta$-As${}_2$Te${}_3$: Pressure-Induced 3D Dirac Semi-Metal
• Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
• Electronic structure correspondence of singlet-triplet scale separation in strained Sr2RuO4
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Potential Lifshitz transition at optimal substitution in nematic pnictide Ba${}_{1-x}$Sr${}_x$Ni${}_2$As${}_2$
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• Electronic correlations effect on nontrivial topological fermions in CoSi
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Anderson impurity solver integrating tensor network methods with quantum computing
• Quaternary MgSiN_2-GaN alloy semiconductors for deep UV applications
• Single-Phase L1${}_0$-Ordered High Entropy Thin Films with High Magnetic Anisotropy
• Electron-beam induced emergence of mesoscopic ordering in layered MnPS${}_3$
• Unveiling a Family of Dimerized Quantum Magnets in Ternary Metal Borides
• Evening out the spin and charge parity to increase T${}_c$ in unconventional superconductor Sr_{2}RuO_{4}
• Accurate Frozen Core Approximation for All-Electron Density-Functional Theory
• One-particle and excitonic band structure in cubic Boron Arsenide
• Deconstruction of the anisotropic magnetic interactions from spin-entangled optical excitations in van der Waals antiferromagnets
• The role of primary and secondary electrons in scanning transmission electron microscopy of hybrid perovskites: the CsPbBr${}_3$ case
• Comparison of interband related optical transitions and excitons in ZnGeN${}_2$ and GaN
• An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Real space representation of the quasiparticle self-consistent $GW$ self-energy and its application to defect calculations
• Self-consistent quasi-particle $GW$ and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects
• Doping Topological Dirac Semimetal with magnetic impurities: electronic structure of Mn-doped Cd${}_3$As${}_2$
• Fast \textit{ab initio} design of high-entropy magnetic thin films
• Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ in YBa${}_2$Cu${}_3$O${}_7$
• Quasiparticle self-consistent $GW$ band structures and phase transitions of LiAlO${}_2$ in tetrahedrally and octahedrally coordinated structures
• Quasiparticle Description of Angle-Resolved Photoemission Spectroscopy for SrCuO2
• First-principles calculations of spin-orbit torques in Mn${}_2$Au/heavy-metal bilayers
• Optical absorption and luminescence of $\alpha$-LiV${}_2$O${}_5$ from the Bethe Salpeter Equation
• Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants
• Possible realization of hyperbolic plasmons in a few-layered rhenium disulfide
• Injection of orbital angular momentum into transition metals from first-principles
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Incommensurate magnetic ordering in CrB${}_2$
• Ab initio transport calculations: from normal to superconducting current
• Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance
• Electronic band structure and exciton properties of $Pna{2}_1$ CaSnN${}_2$
• Many-body description of two-dimensional van der Waals ferroelectric $\alpha -$In${}_2$Se${}_3$