humeniuka / DFTBabyLinks
software package for tight-binding DFT calculations on ground and excited states of molecules
☆9Updated 5 years ago
Alternatives and similar repositories for DFTBaby
Users that are interested in DFTBaby are comparing it to the libraries listed below
Sorting:
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- ☆15Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- ☆30Updated last year
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated 11 months ago
- An example to implement PBC SCF☆14Updated 6 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- ☆19Updated 3 years ago
- ☆23Updated 3 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 8 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Open-source stochastic GW software☆13Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 4 months ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- plane wave basis set density functional thoery code☆19Updated 3 weeks ago
- ☆20Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago