The Wannier Function Software Ecosystem for Materials Simulations

Abstract

Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished. This environment includes codes to obtain Wannier functions and interfaces with first-principles simulation software, as well as an increasing number of related post-processing packages. Wannier functions can be obtained for isolated or extended systems (both crystalline and disordered), and can be used to understand chemical bonding, to characterize electric polarization, magnetization, and topology, or as an optimal basis set, providing very accurate interpolations in reciprocal space or large-scale Hamiltonians in real space. In this review, we summarize the current landscape of techniques, materials properties and simulation codes based on Wannier functions that have been made accessible to the research community, and that are now well integrated into what we term a \emph{Wannier function software ecosystem}. First, we introduce the theory and practicalities of Wannier functions, starting from their broad domains of applicability to advanced minimization methods using alternative approaches beyond maximal localization. Then we define the concept of a Wannier ecosystem and its interactions and interoperability with many quantum simulations engines and post-processing packages. We focus on some of the key properties and capabilities that are empowered by such ecosystem\textemdash from band interpolations and large-scale simulations to electronic transport, Berryology, topology, electron-phonon couplings, dynamical mean-field theory, embedding, and Koopmans functionals\textemdash concluding with the current status of interoperability and automation. [...]

Review article, revised version, 60 pages, 12 figures, references in alphabetical order. To appear in Rev. Mod. Phys. https://journals.aps.org/rmp/accepted/e3072EabZ471ee0bd0ff81e5ef7e01214bbaff57a

References in corpus (84)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• BoltzTraP. A code for calculating band-structure dependent quantities
• Topological Crystalline Insulators
• First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe
• Topological nodal line semimetals
• Topological Anderson Insulator
• Berry phase effect in anomalous thermoelectric transport
• Computing topological invariants without inversion symmetry
• Many-body perturbation theory calculations using the yambo code
• Orbital magnetization in periodic insulators
• Wannier representation of Z_2 topological insulators
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Self-consistent hybrid functional for condensed systems
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Exponential localization of Wannier functions in insulators
• Spectral and Fermi surface properties from Wannier interpolation
• Simulation of Graphene Nanoribbon Field Effect Transistors
• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• Building Blocks of Topological Quantum Chemistry: Elementary Band Representations
• Turbo charging time-dependent density-functional theory with Lanczos chains
• Koopmans' condition for density-functional theory
• Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Order-N implementation of exact exchange in extended systems
• Phonon-assisted optical absorption in silicon from first principles
• The insulator/Chern-insulator transition in the Haldane model
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Maximally Localized Wannier Functions within the FLAPW formalism
• Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations
• Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
• Polarons from first principles, without supercells
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Double Counting in LDA+DMFT - The Example of NiO
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• Graph Theory Data for Topological Quantum Chemistry
• Koopmans-compliant functionals and their performance against reference molecular data
• Antiferromagnetism and the gap of a Mott insulator: Results from analytic continuation of the self-energy
• Correlation effects in total energy of transition metals and related properties
• Finite temperature quantum embedding theories for correlated systems
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Maximally-localized Wannier functions for GW quasiparticles
• Polarons in two-dimensional atomic crystals
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• First-principles theory of spatial dispersion: Dynamical quadrupoles and flexoelectricity
• WannSymm: A symmetry analysis code for Wannier orbitals
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Engineering polar discontinuities in honeycomb lattices
• Unified approach to polarons and phonon-induced band structure renormalization
• Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
• Theory and applications of generalized Pipek--Mezey Wannier functions
• Coupled transport of phonons and carriers in semiconductors: A case study of n-doped GaAs
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Gauge invariance of light-matter interactions in first-principle tight-binding models
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Theory of excitonic polarons: From models to first-principles calculations
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Theory of $L$-edge spectroscopy of strongly correlated systems
• The CECAM Electronic Structure Library and the modular software development paradigm
• Orbital magnetization and Chern number in a supercell framework: Single k-point formula
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Hall coefficient signals orbital differentiation in the Hund's metal Sr${}_2$RuO${}_4$
• Dipole matrix element approach vs. Peierls approximation for optical conductivity
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Trends in atomistic simulation software usage
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method
• Local Chern Marker for Periodic Systems
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• Data-driven compression of electron-phonon interactions
• Theory of local ${\mathbb{Z}}_2$ topological markers for finite and periodic two-dimensional systems
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Numerical construction of Wannier functions through homotopy
• Optimally Localized Wannier Functions for 2D Chern Insulators
• Spread balanced Wannier functions: Robust and automatable orbital localization
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals

Cited by in corpus (11)

• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Electron-phonon vertex correction effect in superconducting H3S
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Fluctuations and Correlations of Local Topological Order Parameters in Disordered Two-dimensional Topological Insulators
• Precise quantum-geometric electronic properties from first principles
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Orbital-Selective Spin-Orbit Mott Insulator in Fractional Valence Iridate La${}_3$Ir${}_3$O${}_{11}$
• Exact expression for the Berry connection in the projection gauge
• Reduced Wannier representation for topological bands
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions