qboxcode / qbox-public
Qbox public repository
☆36Updated 7 months ago
Alternatives and similar repositories for qbox-public:
Users that are interested in qbox-public are comparing it to the libraries listed below
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- MPI parallelization for PySCF☆33Updated 4 months ago
- ☆20Updated 3 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated this week
- Many-body dispersion library☆54Updated 5 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 6 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated last week
- Full public release of large scale and linear scaling DFT code CONQUEST☆106Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- Library first implementation of the D3 dispersion correction☆61Updated last week
- ☆57Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- A CUDA-implementation of linear-scaling quantum transport methods☆26Updated last year
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆58Updated last month
- Python-based plane wave density functional theory code for educational purposes☆23Updated last week
- ☆31Updated 4 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆72Updated last month
- ☆20Updated 2 weeks ago
- ☆44Updated 9 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 7 months ago
- optking: A molecular geometry optimization program☆23Updated last month
- Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…☆42Updated 2 years ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- PRinceton Orbital-Free Electronic Structure Software☆28Updated 4 years ago
- ☆37Updated 5 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- Python framework for generating and validating pseudo potentials☆42Updated last year