New features added/improvements made

4-phonon interactions.
Phonon-thin-film scattering.
Exact in-scattering correction due to phonon-isotope and electron-impurity scattering.
Scissor operation to the conduction band.
Distributed coarray of real-space, Wannier-rep electron-phonon matrix elements.
Improved method for electron-charged impurity scattering following Ganose et al. Nat. Comm. 12:2222 (2021) and Leveillee et al. PRB 107, 125207 (2023)
Portable precision using iso_fortran_env.
Building with CMake and fpm (fortran package manager).
Delta function evaulator is chosen outside of the internal summation loops over states.
Superconductivity app, superconda.
Set up unit testing with testify.
Set up Github actions.
Updated to epw v5.3.1.
(Experimental) Offloading to accelerators using OpenACC.
(Experimental) Interface between exciting and elphbolt + superconda. # Removed/no longer supported
Building with make.
Old method for electron-charged impurity scattering. # Fixed
Bug in the units of the spectral alpha/T in the post-processing step.

- Fortran
Published by nakib over 2 years ago

This version contains a bug-fix for the dipole correction of the electron-phonon interaction and some under-the-hood structural changes.

Summary of changes

New abstract data type (ADT) called particle. The phonon and electron ADTs are now inherited from particle. ## Fixed
Bug in the dipole correction of the e-ph matrix elements.

- Fortran
Published by nakib about 4 years ago

This is the first release of elphbolt. Current functionalities include:

Interfacing with Quantum Espresso/EPW for phonon and Wannierized quantities
Electron-phonon, phonon-phonon, and various impurity scattering channels
Decoupled electron and phonon Boltzmann transport equations (BTEs)
Coupled electron-phonon BTEs to calculate the drag effect
Solution of the BTEs at the relaxation time approximation (RTA), partial decoupling, and fully self-consistent levels
Calculation of the electron mobility, thermal conductivity and thermopower
Calculation of the phonon thermal conductivity and thermopower

- Fortran
Published by nakib about 4 years ago