ifilot / dftcxx
C++ based DFT program for educational purposes
☆57Updated last month
Alternatives and similar repositories for dftcxx:
Users that are interested in dftcxx are comparing it to the libraries listed below
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆55Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆80Updated 7 months ago
- Hartree-Fock C++ code☆29Updated 5 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 2 years ago
- ☆20Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- ☆51Updated last week
- Fermi surface generation, analysis and visualisation.☆91Updated 2 weeks ago
- Python modules for electron–phonon models☆29Updated last week
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 3 months ago
- Multiple Scattering Theory code for first principles calculations☆58Updated last month
- Density Functional Theory in real space, for atoms, LDA and LSDA☆27Updated 10 months ago
- Repository for all summer program related programs☆44Updated last year
- ☆55Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 3 months ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- QE-GIPAW for Quantum-Espresso (official repository)☆34Updated last month
- Coupled-cluster package written in Python.☆35Updated this week
- ☆46Updated 4 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆87Updated 2 years ago
- An example to implement PBC SCF☆13Updated 6 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆44Updated 6 months ago
- ☆10Updated 2 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated this week
- A Wannier90 python interface for VASP and PySCF☆36Updated 11 months ago