brandongc / lfdft
Density Functional Theory with Finite Difference and Lagrange Function Basis Sets
☆14Updated 9 years ago
Alternatives and similar repositories for lfdft:
Users that are interested in lfdft are comparing it to the libraries listed below
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆48Updated last week
- A physics computational framework for python and ipython☆38Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆16Updated this week
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- A module for ASE for elastic constants calculation.☆41Updated 3 months ago
- generator of simple atomistic models☆27Updated 6 years ago
- 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
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆14Updated 4 months ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated last week
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Julia codes to play with Phonons☆24Updated 6 years ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 6 years ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆26Updated 4 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆21Updated last year
- Fermi surface generation, analysis and visualisation.☆95Updated last month
- a python package for computing magnetic interaction parameters☆79Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- ASE density-functional tight-binding calculator☆66Updated 3 months ago
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆100Updated 4 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- A wrapper for many computational codes of thermal conductivity☆25Updated 2 years ago