nbwilding / DFTLinks
A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e. near an infinite hard or soft wall.
☆17Updated 6 months ago
Alternatives and similar repositories for DFT
Users that are interested in DFT are comparing it to the libraries listed below
Sorting:
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆26Updated 3 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- Convert files from the ATB repository to LAMMPS format☆22Updated last month
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆45Updated 2 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated this week
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- ☆23Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆36Updated 9 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 6 months ago
- ☆44Updated this week
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 8 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆37Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- python workflow for GW-BSE calculation☆29Updated 2 years ago
- ☆45Updated 5 years ago