Fermi quantum chemistry program
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Jul 31, 2026 - Julia
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coupled-cluster
Here are 22 public repositories matching this topic...
scalable molecular simulation
machine-learning dft molecular-dynamics pytorch quantum-chemistry transfer-learning cp2k enhanced-sampling coupled-cluster free-energy-calculations orca-quantum-chemistry plumed2 gpaw
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Apr 28, 2026 - Python
QuAcK: a software for emerging quantum electronic structure methods
quantum-mechanics density-functional-theory computational-chemistry quantum-chemistry quantum-chemistry-programs hartree-fock greens-functions electronic-structure electronic-structure-calculations many-body-perturbation-theory perturbation-theory coupled-cluster quantum-chemistry-methods quantum-chemistry-packages n-body-problem
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Sep 2, 2026 - Fortran
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
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Nov 7, 2025 - C++
Hartree-Fock Python
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Jan 14, 2023 - Python
Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.
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Sep 10, 2023
Distributed implementation of high-order coupled-cluster methods
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Jul 6, 2026 - Python
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
physics quantum-chemistry diagrams electronic-structure ccsd pyscf coupled-cluster cc-diagrams ccsdt ccsdtq
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May 16, 2018 - Python
Massively parallel electronic structure code for experimentation
libint vasp nwchem quantum-chemistry ctf tensor-algebra mp2 hartree-fock einstein-notation turbomole rpa ccsd coupled-cluster ccsdt eomcc
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Mar 24, 2025 - C++
High Performance library for the CCSD(T) algorithm in quantum chemistry
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Jun 19, 2026 - C++
High Performance Coupled Cluster in C++/CUDA with Python bindings and PySCF integration
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Sep 5, 2026 - C++
Browser-native quantum chemistry in WebGPU and TypeScript. HF, UHF, DFT, MP2, CCSD, unrestricted CCSD and CCSD(T), with WGSL kernels for the CCSD(T) triples and the Fock build. EE/IP/EA-EOM-CCSD, Cholesky density fitting, statevector and MPS/DMRG. Cross-checked against PySCF, ITensor and brute-force Hamiltonians.
typescript browser computational-chemistry quantum-computing quantum-chemistry dmrg mps quantum-simulator webgpu itensor tensor-networks phase-transition many-body-physics coupled-cluster vqe kernel-fusion wgsl eom-ccsd ccsd-t density-fitting
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Sep 6, 2026 - TypeScript
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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Sep 7, 2023 - Python
Exactness at scale in Rust: CC(1)-CC(8), symmetry-compact 451M-determinant FCI, deterministic Davidson, direct libcint, and reproducible HPC evidence.
rust high-performance-computing quantum-chemistry electronic-structure davidson coupled-cluster full-configuration-interaction
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Jul 30, 2026 - Rust
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
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Jun 16, 2021 - Fortran
Interpolating the CCSD amplitudes using Procrustes Orbitals and Gaussian Process Regression
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May 23, 2025 - Python
Symbolic derivation of dual-exponent coupled-cluster equations with automatic np.einsum code generation, built on SymPy secondquant
computer-algebra python3 quantum-chemistry code-generation sympy symbolic-computation coupled-cluster
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Jul 27, 2026 - Python
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Mar 27, 2020 - Raku
A framework for developing plane wave-based electron correlation methods and workflows
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Sep 8, 2026 - Julia
Master thesis of Simon Elias Schrader in Computational Science: Chemistry
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Nov 23, 2022 - Python
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