kayahans / qmc-dft-pythonLinks
Educational code for Density Functional Theory and Quantum Monte Carlo with Python
☆20Updated 6 years ago
Alternatives and similar repositories for qmc-dft-python
Users that are interested in qmc-dft-python are comparing it to the libraries listed below
Sorting:
- Lecture materials for: Ab initio methods in solid state physics.☆28Updated last month
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- high dimensional neural network potential☆22Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆56Updated 2 weeks ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆45Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- ☆53Updated this week
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated 2 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Fermi surface generation, analysis and visualisation.☆98Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A Wannier90 python interface for VASP and PySCF☆41Updated 3 months ago
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- Tutorial notebook for symmetry features in ASE☆25Updated 6 years ago
- JDFTx: software for joint density functional theory☆100Updated 3 weeks ago
- QE-GIPAW for Quantum-Espresso (official repository)☆39Updated 2 weeks ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated last year
- ☆31Updated 7 years ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆28Updated 5 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Updated 4 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- ☆39Updated 6 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 3 months ago