rehnd / dft-gpuLinks
Plane Wave Density Functional Theory Code for the GPU
☆12Updated 10 years ago
Alternatives and similar repositories for dft-gpu
Users that are interested in dft-gpu are comparing it to the libraries listed below
Sorting:
- Benchmark data for density-functional theory method development.☆14Updated last week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆21Updated 2 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated 3 weeks ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆12Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- C++ and Python library for Polarizable Embedding☆22Updated 9 months ago
- A fully autodifferentiable and variational HF☆42Updated 4 years ago
- A poor man's density functional theory program☆13Updated 7 months ago
- Implementation of a machine learned density functional☆36Updated 11 months ago
- Library for Green’s function based electronic structure theory calculations☆23Updated 2 weeks ago
- Nomalizing flows for orbita-free DFT☆10Updated 8 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 this week
- plane wave basis set density functional thoery code☆19Updated last week
- ☆21Updated 5 years ago
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- MultiResolution Chemistry☆33Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆34Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 4 years ago
- Pseudopotential converter from upf to psp8☆11Updated 2 years ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 6 years ago
- Finite element methods for electronic structure calculations on small systems☆39Updated last month
- Efficient and easy to use fortran implementation of the Ewald summation method☆14Updated last year
- ☆31Updated 5 years ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆18Updated 2 months ago
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆13Updated 3 weeks ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Updated last year
- Ab Initio Energies☆10Updated 3 months ago
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Updated 6 months ago