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:
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated 2 years ago
- ☆30Updated 7 years ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆15Updated 2 months ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- Compressive sensing lattice dynamics☆28Updated 4 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated 2 years ago
- ☆52Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- plane wave basis set density functional thoery code☆19Updated last month
- Multiple Scattering Theory code for first principles calculations☆68Updated last month
- high dimensional neural network potential☆23Updated 2 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- A Wannier90 python interface for VASP and PySCF☆38Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Interfacial Phonon code☆27Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Updated 2 years ago
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆22Updated 2 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆22Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 10 months ago