Jonas-Finkler / ewald-summation
Efficient and easy to use fortran implementation of the Ewald summation method
☆11Updated last year
Related projects: ⓘ
- reimplementation of the DFT-D3 program☆51Updated 2 weeks ago
- MPI parallelization for PySCF☆33Updated 3 months ago
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Updated 7 years ago
- Public releases of the NeuralIL differentiable neural-network force field☆12Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆36Updated 4 months ago
- Python interface for VASP☆73Updated 3 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆69Updated 2 years ago
- AiiDA tutorials web site☆20Updated last week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆46Updated this week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆31Updated 2 years ago
- ASE density-functional tight-binding calculator☆63Updated last month
- An optimized libcint branch for X86 architecture☆28Updated 7 months ago
- optking: A molecular geometry optimization program☆20Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆16Updated 3 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆27Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆78Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆28Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated last month
- Many-body dispersion library☆51Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆42Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆66Updated last week
- TREX I/O library☆45Updated last week
- Full public release of large scale and linear scaling DFT code CONQUEST☆100Updated this week
- A many-body extension of the FLARE code.☆35Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆33Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆58Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 7 months ago
- Numerical integration grid for molecules.☆47Updated last month
- Atomistic Manipulation Toolkit☆33Updated last month
- Code generator for simint vectorized integrals☆27Updated last year