sakurakouji-aya

sakurakouji-aya's Stars

• ghb24/NECI_STABLE

  Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

  Language:Fortran4418

• k9cdt/cp2k-qm-cgmm

  Quantum chemistry and solid state physics software package

  Language:Fortran1

• oimeitei/quemb

  QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

  Language:Python46

• MatthewRHermes/mrh

  MRH's research code

  Language:Python1930

• fishjojo/pyscfad

  PySCF with auto-differentiation

  Language:C6815

• project-trans/MtF-wiki

  MtF.wiki is a free, open, and continuously updating transgender female knowledge integration site.

  Language:Markdown824202

• ambmax00/megalochem

  Language:C++11

• gkclab/libdmet_preview

  A library of density matrix embedding theory (DMET).

  Language:Python2917

• DelMaestroGroup/pimc

  An extensible path integral quantum Monte Carlo code that operates at T ≥ 0

  Language:C++226

• hgaburton/libgnme

  A C++ library for evaluating non-orthogonal matrix elements in electronic structure

  Language:C245

• dgasmith/opt_einsum

  ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

  Language:Python85668

• psi4/psi4numpy

  Combining Psi4 and Numpy for education and development.

  Language:Jupyter Notebook345159

• edeprince3/gpu_dfcc

  GPU-accelerated coupled cluster with density fitting

  Language:Cuda175

• pyscf/mpi4pyscf

  MPI parallelization for PySCF

  Language:Python3318

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++974446

• sunqm/libcint

  general GTO integrals for quantum chemistry

  Language:C20874

• MoleOrbitalHybridAnalyst/DMET-preview

  Language:Python51

• i-pi/i-pi

  i-PI: a universal force engine

  Language:Python232117

• pyscf/pyscf

  Python module for quantum chemistry

  Language:Python1.2k582

• IrisA144/liblan_preview

  PySCF extension for optical/magnetic properties of lanthanide-based materials (under development)

  Language:Python55