Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations

Abstract

Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to be reliable, require accurate descriptions of electron and phonon states and their interactions. While first-principles methods are capable of describing the energy spectrum of each carrier, using them to compute transport properties is still a formidable task, both computationally demanding and memory intensive, requiring integration of fine microscopic scattering details for estimation of macroscopic transport properties. To address this challenge, we present Phoebe - a newly developed software package that includes the effects of electron-phonon, phonon-phonon, boundary, and isotope scattering in computations of electrical and thermal transport properties of materials with a variety of available methods and approximations. This open source C++ code combines MPI-OpenMP hybrid parallelization with GPU acceleration and distributed memory structures to manage computational cost, allowing Phoebe to effectively take advantage of contemporary computing infrastructures. We demonstrate that Phoebe accurately and efficiently predicts a wide range of transport properties, opening avenues for accelerated computational analysis of complex crystals.

References in corpus (28)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optimized norm-conserving Vanderbilt pseudopotentials
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Wannier90 as a community code: new features and applications
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Electron-phonon interactions from first principles
• Distribution of phonon lifetime in Brillouin zone
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Unified theory of thermal transport in crystals and disordered solids
• Spectral and Fermi surface properties from Wannier interpolation
• Fröhlich electron-phonon vertex from first principles
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
• Ab initio variational approach for evaluating lattice thermal conductivity
• Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
• Thermal transport in crystals as a kinetic theory of relaxons
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
• Automated high-throughput Wannierisation
• Generalization of Fourier's law into viscous heat equations
• Coupled transport of phonons and carriers in semiconductors: A case study of n-doped GaAs
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Interband tunneling effects on materials transport properties using the first principles Wigner distribution

Cited by in corpus (13)

• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• The Wannier Function Software Ecosystem for Materials Simulations
• Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Nonuniform grids for Brillouin zone integration and interpolation
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Non-adiabatic phonon self-energy due to electrons with finite linewidths
• Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory