Alternatives and similar repositories for dftatom:

Users that are interested in dftatom are comparing it to the libraries listed below

• abinit / pseudo_dojo
  Python framework for generating and validating pseudo potentials
  ☆42Updated last year
• lanl / LATTE
  Developer repository for the LATTE code
  ☆40Updated last week
• RMGDFT / rmgdft
  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
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆74Updated 2 months ago
• QuantumPackage / qp2
  Quantum Package : a programming environment for wave function methods
  ☆74Updated this week
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 3 months ago
• yambo-code / yambo
  This is the official GPL repository of the yambo code
  ☆106Updated this week
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• mstsuite / lsms
  LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.
  ☆28Updated last week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 9 months ago
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆28Updated last year
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 5 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 9 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆106Updated 3 weeks ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆47Updated last week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 3 years ago
• fspiga / qe-gpu
  GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
  ☆60Updated 5 years ago
• ghb24 / NECI_STABLE
  Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
  ☆45Updated last year
• ValeevGroup / mpqc
  The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…
  ☆69Updated last year
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆24Updated 4 years ago
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆31Updated last month
• TREX-CoE / trexio
  TREX I/O library
  ☆49Updated 2 months ago
• libnegf / libnegf
  ☆19Updated last month
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated last month
• QWalk / mainline
  The mainline development distribution for QWalk
  ☆35Updated 5 years ago
• votca / xtp
  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
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆49Updated 5 months ago
• exciting / exciting
  The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…
  ☆58Updated last month
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆60Updated this week
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆33Updated 4 months ago