anharmonic / d3q
D3Q + thermal2
☆22Updated this week
Related projects ⓘ
Alternatives and complementary repositories for d3q
- Python modules for electron–phonon models☆29Updated last week
- Julia codes to play with Phonons☆22Updated 6 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated 9 months ago
- SPMS table of pseudopotentials☆19Updated last year
- TDEP Tutorials☆20Updated last year
- ☆14Updated 2 weeks ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆10Updated 5 months ago
- Construct phonon tight-binding model and calculate its topological properties☆24Updated 5 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆12Updated 2 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆16Updated last month
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆31Updated 3 years ago
- A python project for quasi-harmonic properties calculations☆9Updated 6 years ago
- A poor man's density functional theory program☆13Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆32Updated 2 weeks ago
- ☆29Updated 4 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Geometric analysis of crystal structures☆15Updated 2 years ago
- Tutorial for Wannier2022☆12Updated 3 weeks ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆13Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- Visualizations☆11Updated 2 years ago
- Draft for my book about implementing density functional theory☆18Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated last week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆36Updated 3 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆43Updated last week