andreapondini / DFT_HeLinks
DFT simulation of He atom
☆13Updated 3 years ago
Alternatives and similar repositories for DFT_He
Users that are interested in DFT_He are comparing it to the libraries listed below
Sorting:
- A general parser for VASP☆13Updated 2 weeks ago
- Python package for detecting spin space group on top of spglib☆15Updated 2 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Draft for my book about implementing density functional theory☆19Updated 2 months ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated 2 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated last month
- Geometric analysis of crystal structures☆15Updated 3 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- A poor man's density functional theory program☆13Updated 7 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 6 months ago
- Pythonic electronic structure theory.☆17Updated 3 weeks ago
- A python project for quasi-harmonic properties calculations☆9Updated 7 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆13Updated 3 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated 3 weeks ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Updated 4 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 5 years ago
- Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYST…☆10Updated 2 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- Tutorial for Wannier2022☆15Updated last month
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated last week
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆22Updated 5 years ago
- ☆20Updated last year
- D3Q + thermal2☆26Updated 2 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Visualizations☆13Updated 3 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Calculating electron-phonon couplings with DFTB.☆10Updated 5 months ago
- This is a GPU optimized version of ShengBTE.☆15Updated 8 months ago