LinReTraCe: The Linear Response Transport Centre

Abstract

We describe the "Linear Response Transport Centre" (LinReTraCe), a package for the simulation of transport properties of solids. LinReTraCe captures quantum (in)coherence effects beyond semi-classical Boltzmann techniques, while incurring similar numerical costs. The enabling algorithmic innovation is a semi-analytical evaluation of Kubo formulae for resistivities and the coefficients of Hall, Seebeck and Nernst. We detail the program's architecture, its interface and usage with electronic-structure packages such as WIEN2k, VASP, and Wannier90, as well as versatile tight-binding settings.

arXiv comment64 pages, 18 figures, submission to SciPost

References in corpus (50)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Anomalous Hall effect
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• The GW method
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
• Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
• On the thermoelectricity of correlated electrons in the zero-temperature limit
• How bad metals turn good: spectroscopic signatures of resilient quasiparticles
• Hall Effect and Resistivity in High-Tc Superconductors: The Conserving Approximation
• TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
• The Nernst effect and the boundaries of the Fermi liquid picture
• First-principles predictions of Hall and drift mobilities in semiconductors
• Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
• Signatures of electronic correlations in iron silicide
• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• $\text{Spglib}$: a software library for crystal symmetry search
• Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
• Thermopower of correlated semiconductors : application to FeAs2 and FeSb2
• Conductivity in the square lattice Hubbard model at high temperatures: importance of vertex corrections
• High-throughput exploration of alloying as design strategy for thermoelectrics
• Thermopower and Entropy: lessons from Sr${}_2$RuO${}_4$
• Thermoelectricity in correlated narrow-gap semiconductors
• Hidden Fermi Liquid, Scattering Rate Saturation and Nernst Effect: a DMFT Perspective
• Huge Thermoelectric Power Factor: FeSb2 versus FeAs2 and RuSb2
• High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• Generic optical excitations of correlated systems: $\pi$-tons
• Merging GW with DMFT and non-local correlations beyond
• Thermoelectric properties of the degenerate Hubbard model
• Transport, Thermal, and Magnetic Properties of the Narrow-Gap Semiconductor CrSb2
• Rare-Earth vs. Heavy Metal Pigments and their Colors from First Principles
• Unified picture for the colossal thermopower compound FeSb${}_2$
• Odd-parity linear magnetoresistance and the planar Hall effect
• Longitudinal and anomalous Hall conductivity of a general two-band model
• Highly Dispersive Electron Relaxation and Colossal Thermoelectricity in the Correlated Semiconductor FeSb${}_2$
• Longitudinal conductivity and Hall coefficient in two-dimensional metals with spiral magnetic order
• Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
• Resistivity saturation in Kondo insulators
• Hall and Faraday effects in interacting multi-band systems with arbitrary band topology and spin-orbit coupling
• Getting back to Na_xCoO_2: spectral and thermoelectric properties
• A robust algorithm for $k$-point grid generation and symmetry reduction
• Non-equilibrium evolution of the optical conductivity of the weakly interacting Hubbard model: Drude response and $\pi$-ton type vertex corrections
• Prototypical many-body signatures in transport properties of semiconductors

Cited by in corpus (3)

• The Wannier Function Software Ecosystem for Materials Simulations
• Hall response of locally correlated two-dimensional electrons at low density
• Universal transport at Lifshitz metal-insulator transitions in two dimensions