USCCACS / QXMD
QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
☆11Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for QXMD
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆8Updated 2 weeks ago
- GMTKN test sets in python☆9Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆14Updated this week
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆23Updated last month
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆15Updated 5 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- Python modules for electron–phonon models☆29Updated this week
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- Wave-function analysis tool library☆26Updated last month
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆15Updated 4 months ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Pythonic electronic structure theory.☆12Updated this week
- A poor man's density functional theory program☆13Updated 3 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆26Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- ☆12Updated 8 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago
- Tutorial material for hands-on sessions (work in progress)☆22Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 2 months ago
- ☆19Updated this week
- Codes for preparing/postprocessing CP2K input/output files☆9Updated 3 years ago
- WEST code☆18Updated 3 weeks ago
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated last week