pyscf
There are 0 repository under pyscf topic.
- dftd4Language:Fortran 146
XanaduAI / GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Language:Python 68tencent-quantum-lab / TenCirChem
Quantum computational chemistry based on TensorCircuit
Language:Python 58block-hczhai / block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
Language:C++ 57dftd3 / simple-dftd3
reimplementation of the DFT-D3 program
Language:Fortran 42- Language:Python 33
- Language:Python 9
- Language:Python 9
cuanto / libdftd3
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Language:Fortran 8- Language:Python 7
jamesETsmith / 2022_simons_collab_pyscf_workshop
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
n-yoshikawa / automatic-differentiation-SCF
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
Language:Python 6- Language:Python 4
pulkin / cc-diagrams
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
Language:Python 4Implementation of local algorithms within pyscf
Language:Python 4obackhouse / auxgf
Green's function methods using auxiliary space
Language:Python 3Fast-randomized iteration for coupled cluster.
Language:Python 2- Language:Python 2
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
Language:HTML 1- Language:HTML 1
- Language:Python 1
Kahsolt / Mindquantum-Hackathon-2023-VQE
2023 MindSpore 量子计算黑客松全国大赛
Language:Python 1
