Walter-Feng / Hartree-Fock-in-CPP
Hartree-Fock code written in full C++ standard
☆25Updated 8 months ago
Alternatives and similar repositories for Hartree-Fock-in-CPP:
Users that are interested in Hartree-Fock-in-CPP are comparing it to the libraries listed below
- ☆33Updated last year
- 收集了一些计算化学相关的推荐资料。☆15Updated 2 weeks ago
- ☆23Updated 3 months ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- MRH's research code☆21Updated this week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- Quantum dynamics package based on tensor network states☆54Updated last month
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated this week
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- ☆51Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆35Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆80Updated 7 months ago
- plane wave basis set density functional thoery code☆18Updated this week
- A Wannier90 python interface for VASP and PySCF☆36Updated 11 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆60Updated 10 months ago
- DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.☆59Updated 2 weeks ago
- Space Group Informed Transformer for Crystalline Materials Generation☆61Updated 5 months ago
- ☆46Updated 4 months ago
- DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages☆56Updated 2 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆87Updated 2 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last week
- ☆63Updated last week
- Coupled-cluster package written in Python.☆35Updated this week
- ☆83Updated last year
- An example to implement PBC SCF☆13Updated 6 years ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆71Updated this week
- Tight-binding package written in Julia☆55Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated last month