kayahans / qmc-dft-python
Educational code for Density Functional Theory and Quantum Monte Carlo with Python
☆18Updated 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
- high dimensional neural network potential☆23Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Massively parallel vibrational mode calculator.☆23Updated 8 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 months ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆13Updated 7 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- python workflow for GW-BSE calculation☆27Updated last year
- Compressive sensing lattice dynamics☆28Updated last month
- ☆20Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆28Updated 3 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- ☆52Updated last week
- A Wannier90 python interface for VASP and PySCF☆38Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 2 months ago
- Site-Occupation Disorder☆42Updated last week
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated this week
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 4 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 2 months ago
- ☆19Updated 6 years ago
- Defect analysis modules for pymatgen☆47Updated this week