ifilot / dftcxx
C++ based DFT program for educational purposes
☆56Updated last year
Related projects ⓘ
Alternatives and complementary repositories for dftcxx
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆53Updated 3 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- Fermi surface generation, analysis and visualisation.☆88Updated 2 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆82Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆119Updated this week
- A library of ultrasoft and PAW pseudopotentials☆76Updated 2 years ago
- JDFTx: software for joint density functional theory☆83Updated last month
- ☆51Updated this week
- Repository for all summer program related programs☆42Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- Hartree-Fock C++ code☆29Updated 3 months ago
- ☆51Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆55Updated 2 weeks ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆69Updated 4 years ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆27Updated 8 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- Modeling and Crystallographic Utilities☆45Updated last year
- 1D density functional theory code in Python☆120Updated last year
- QE-GIPAW for Quantum-Espresso (official repository)☆32Updated 2 weeks ago
- BURAI, a GUI system of Quantum ESPRESSO☆62Updated 3 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆139Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆55Updated last year