dftd4/dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Language: Fortran - Size: 2 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 178 - Forks: 53

XanaduAI/GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Language: Python - Size: 181 MB - Last synced at: 18 days ago - Pushed at: about 1 year ago - Stars: 86 - Forks: 9

block-hczhai/block2-preview

Efficient parallel quantum chemistry DMRG in MPO formalism

Language: C++ - Size: 65.9 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 80 - Forks: 24

dftd3/simple-dftd3

Library first implementation of the D3 dispersion correction

Language: Fortran - Size: 1.74 MB - Last synced at: 6 days ago - Pushed at: 17 days ago - Stars: 64 - Forks: 30

tencent-quantum-lab/TenCirChem

Quantum computational chemistry based on TensorCircuit

Language: Python - Size: 2.51 MB - Last synced at: 14 days ago - Pushed at: 5 months ago - Stars: 64 - Forks: 13

semodi/neuralxc

Implementation of a machine learned density functional

Language: Python - Size: 19 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 28 - Forks: 9

jeanwsr/pyAutoMR

Automatic MR based on PySCF

Language: Python - Size: 627 KB - Last synced at: 19 days ago - Pushed at: about 1 month ago - Stars: 11 - Forks: 1

jeanwsr/pyNOF

Natural-orbital Functional based on PySCF

Language: Python - Size: 104 KB - Last synced at: 5 months ago - Pushed at: 8 months ago - Stars: 9 - Forks: 2

jamesETsmith/2022_simons_collab_pyscf_workshop

Demos for the 2022 Many Electron Collaboration Workshop on PySCF

Size: 21.7 MB - Last synced at: 15 days ago - Pushed at: almost 3 years ago - Stars: 8 - Forks: 3

hczhai/fci-siso

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

Language: Python - Size: 37.1 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 7 - Forks: 1

ajz34/dh

A trial to implement doubly-hybrid interface to PySCF

Language: Python - Size: 307 KB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 6 - Forks: 2

n-yoshikawa/automatic-differentiation-SCF

Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method

Language: Python - Size: 19.5 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 6 - Forks: 1

pulkin/cc-diagrams

Automatic diagram and code generation of quantum chemistry coupled-cluster equations

Language: Python - Size: 66.4 KB - Last synced at: 14 days ago - Pushed at: almost 7 years ago - Stars: 6 - Forks: 2

pulkin/local-pyscf

Implementation of local algorithms within pyscf

Language: Python - Size: 1.15 MB - Last synced at: 14 days ago - Pushed at: over 7 years ago - Stars: 4 - Forks: 2

tensorcircuit/TenCirChem-NG

Quantum computational chemistry based on TensorCircuit

Language: Python - Size: 3.52 MB - Last synced at: 8 days ago - Pushed at: 21 days ago - Stars: 3 - Forks: 3

wangenau/variational_mesh

Optimize meshes for quantum chemistry calculations.

Language: Python - Size: 608 KB - Last synced at: 5 months ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 1

obackhouse/auxgf

Green's function methods using auxiliary space

Language: Python - Size: 484 KB - Last synced at: 27 days ago - Pushed at: over 4 years ago - Stars: 3 - Forks: 1

jamesETsmith/fri-cc

Fast-randomized iteration for coupled cluster.

Language: Python - Size: 275 KB - Last synced at: 22 days ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0

jamesETsmith/2022_06_17_pyscf_intro

Language: HTML - Size: 12 MB - Last synced at: 22 days ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0

jamesETsmith/2021_09_24_pyscf_overview_talk

A talk about PySCF and how it relates to the rest of the CCQ software ecosystem

Language: HTML - Size: 50.3 MB - Last synced at: 22 days ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

jamesETsmith/ppix_final

NEVPT2 Calculations on Protoporphyrin IX

Language: Python - Size: 110 KB - Last synced at: 22 days ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 0

Yonsei-Sien/qc4pyscf

qc4pyscf - Ground state energy calculator with PySCF & Qiskit

Language: Python - Size: 16.6 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

qucai-lab/ibm2022-quantum-spring-challenge

Solutions to the IBM Quantum Spring Challenge 2022 - Contain a Supplementary Material

Language: Jupyter Notebook - Size: 1.43 MB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0