humeniuka / DFTBabyLinks
software package for tight-binding DFT calculations on ground and excited states of molecules
☆10Updated 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☆27Updated 9 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last week
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Pythonic electronic structure theory.☆21Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 months ago
- GUI4dft - first free SIESTA oriented GUI☆26Updated last month
- ☆33Updated last year
- ☆15Updated 3 years ago
- ☆53Updated this week
- ☆22Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆33Updated last year
- Tutorials showcasing various capabilities of Libra☆24Updated last month
- Gauge-including magnetically induced currents.☆31Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated 11 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- ☆21Updated 11 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- A Wannier90 python interface for VASP and PySCF☆40Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- WEST code☆27Updated 4 months ago
- ☆40Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Updated 4 months ago