certik / dftatomLinks
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
☆80Updated 5 months ago
Alternatives and similar repositories for dftatom
Users that are interested in dftatom are comparing it to the libraries listed below
Sorting:
- Developer repository for the LATTE code☆45Updated 2 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- Quantum Package : a programming environment for wave function methods☆74Updated last month
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- This is the official GPL repository of the yambo code☆112Updated this week
- Many-body dispersion library☆55Updated 8 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Open source stochastic quantum chemistry☆76Updated 2 months ago
- Python framework for generating and validating pseudo potentials☆44Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- ERKALE -- HF/DFT from Hel☆50Updated 2 weeks ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆29Updated last year
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- MultiResolution Chemistry☆33Updated last month
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated this week
- An open source toolkit for simulating RIXS spectra based on ED☆35Updated 3 weeks ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆46Updated 2 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆110Updated 2 weeks ago
- This is a mirror. Please check our main website on gitlab.☆29Updated last month
- QE-GIPAW for Quantum-Espresso (official repository)☆35Updated last month
- ☆30Updated 7 years ago
- The mainline development distribution for QWalk☆35Updated 5 years ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- ScaFaCoS library for Fast Coulomb Solvers☆29Updated 4 months ago
- Materials used in a school on QMC methods☆26Updated 5 years ago
- Efficient and easy to use fortran implementation of the Ewald summation method☆14Updated last year
- A high-performance framework for solving phonon and electron Boltzmann equations☆105Updated last week
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆51Updated last week