tamuhey / python_1d_dftLinks
1D density functional theory code in Python
☆135Updated 2 years ago
Alternatives and similar repositories for python_1d_dft
Users that are interested in python_1d_dft are comparing it to the libraries listed below
Sorting:
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated last week
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆140Updated 2 weeks ago
- ab-initio nonadiabatic molecular dynamics program☆109Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- JDFTx: software for joint density functional theory☆92Updated 2 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆210Updated last month
- A Python library for electronic structure pre/post-processing☆183Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated last week
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆82Updated 5 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆138Updated 4 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆83Updated 2 weeks ago
- Python interface for VASP☆85Updated this week
- ☆52Updated this week
- BandUP: Band Unfolding code for Plane-wave based calculations☆100Updated 4 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- A library of ultrasoft and PAW pseudopotentials☆82Updated 2 years ago
- Python Cp2k interface☆96Updated 3 years ago
- ☆220Updated 5 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated last year
- i-PI: a universal force engine☆268Updated last month
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- a python package for computing magnetic interaction parameters☆80Updated this week
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 months ago
- Multiple Scattering Theory code for first principles calculations☆68Updated 3 weeks ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆63Updated 3 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆96Updated 5 months ago
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- Open-source library for analyzing the results produced by ABINIT☆122Updated this week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Generating geometries for electronic structure calculations from CIF files.☆44Updated 9 months ago