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:
- Library for Green’s function based electronic structure theory calculations☆24Updated last month
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆21Updated 3 months ago
- A poor man's density functional theory program☆13Updated 7 months ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆12Updated last year
- Benchmark data for density-functional theory method development.☆15Updated last month
- This is a mirror. Please check our main website on gitlab.☆29Updated last month
- Electronic structure calculations using Julia☆14Updated 3 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆29Updated last year
- A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications☆17Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated 2 weeks ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- MultiResolution Chemistry☆33Updated last month
- ScaFaCoS library for Fast Coulomb Solvers☆29Updated 4 months ago
- A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)☆30Updated 4 months ago
- Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.☆31Updated 4 months ago
- Finite element methods for electronic structure calculations on small systems☆39Updated last week
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- Pytorch implement of the paper Neural Canonical Transformation with Symplectic Flows☆29Updated 5 years 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
- C++17 Wrapper for ScaLAPACK☆11Updated last year
- Neural functional theory for inhomogeneous fluids - Tutorial☆13Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆35Updated last month
- Pseudopotential converter from upf to psp8☆11Updated 2 years ago
- A modular electronic structure theory code☆21Updated 6 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆13Updated last month
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 4 years ago
- A collection of fortran modules and routines to support quantum many-body calculations, with a strong focus on Dynamical Mean-Field Theor…☆16Updated 5 months ago
- Pseudopotential Studio☆20Updated 4 years ago