shankar1729 / jdftx
JDFTx: software for joint density functional theory
☆88Updated 2 months ago
Alternatives and similar repositories for jdftx:
Users that are interested in jdftx are comparing it to the libraries listed below
- Open-source library for analyzing the results produced by ABINIT☆120Updated this week
- Fermi surface generation, analysis and visualisation.☆94Updated last week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆48Updated this week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆110Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated 3 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆165Updated this week
- Python interface for VASP☆81Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A library of ultrasoft and PAW pseudopotentials☆77Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆78Updated 2 weeks ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆133Updated last week
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆58Updated 3 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆47Updated 6 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 8 months ago
- 1D density functional theory code in Python☆129Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 5 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆157Updated 3 weeks ago
- A simulation package of phonon-phonon interaction related properties☆136Updated this week
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆89Updated 2 weeks ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 10 months ago
- New ASE compliant Python interface to VASP☆128Updated 2 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆132Updated this week
- Electronic transport properties from first-principles calculations☆142Updated last week
- Modeling and Crystallographic Utilities☆50Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆80Updated 5 years ago
- Occupation matrix control modification VASP☆45Updated 5 years ago