kayahans / qmc-dft-python
Educational code for Density Functional Theory and Quantum Monte Carlo with Python
☆19Updated 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
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 4 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 3 months ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- Massively parallel vibrational mode calculator.☆23Updated 8 months ago
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- python workflow for GW-BSE calculation☆28Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆22Updated 2 years ago
- ☆52Updated this week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated last week
- Interfacial Phonon code☆26Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- A poor man's density functional theory program☆13Updated 6 months ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆14Updated 2 weeks ago
- ☆20Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆68Updated 9 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago