Alternatives and similar repositories for dft-gpu

Users that are interested in dft-gpu are comparing it to the libraries listed below

• wavefunction91 / ExchCXX
  Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
  ☆27Updated 3 months ago
• roman-ellerbrock / QuTree
  A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications
  ☆20Updated last year
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆55Updated last week
• nomad-coe / greenX
  Library for Green’s function based electronic structure theory calculations
  ☆28Updated last month
• susilehtola / HelFEM
  Finite element methods for electronic structure calculations on small systems
  ☆41Updated 2 months ago
• llnl / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated this week
• NWChemEx / TAMM
  Tensor Algebra for many-body methods
  ☆19Updated last month
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• wavefunction91 / scalapackpp
  C++17 Wrapper for ScaLAPACK
  ☆11Updated 2 years ago
• wavefunction91 / GauXC
  GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …
  ☆41Updated 3 weeks ago
• QijingZheng / pySBT
  A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.
  ☆13Updated 2 years ago
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆14Updated this week
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆17Updated last month
• f-fathurrahman / ffr-PWDFT
  A poor man's density functional theory program
  ☆14Updated last month
• matthewghgriffiths / fastoverlap
  Algorithms for fast alignment of structures in finite and periodic systems.
  ☆14Updated 3 years ago
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆29Updated 2 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆70Updated last year
• marekandreas / elpa
  A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)
  ☆38Updated 4 months ago
• eljost / sympleints
  Molecular integrals over Gaussian basis functions using sympy.
  ☆16Updated last year
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆43Updated 3 years ago
• certik / dftatom
  Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
  ☆83Updated 11 months ago
• Mostafa-sh / psp-converter
  Pseudopotential converter from upf to psp8
  ☆11Updated 2 years ago
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 5 years ago
• dceresoli / PStudio
  Pseudopotential Studio
  ☆20Updated 4 years ago
• setten / GW100
  GW100 data repository and post processing tools
  ☆14Updated 2 weeks ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 2 weeks ago
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆39Updated last week
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆30Updated last month
• lanl / qmd-progress
  PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
  ☆26Updated last week
• rpep / fmmgen
  Automatic code generation of Fast Multipole and Barnes-Hut operators
  ☆18Updated 3 years ago