QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry
☆50Mar 31, 2026Updated last month
Alternatives and similar repositories for QC-DMET
Users that are interested in QC-DMET are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Mar 13, 2021Updated 5 years ago
- A library of density matrix embedding theory (DMET).☆40Jan 26, 2025Updated last year
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 6 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated 9 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆12Oct 7, 2019Updated 6 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Apr 28, 2026Updated last week
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- PySCF with auto-differentiation☆96Apr 28, 2026Updated last week
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 5 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Donostia Natural Orbital Functional Software☆24Apr 13, 2026Updated 3 weeks ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆19Updated this week
- ☆14Apr 26, 2026Updated last week
- pyblock3: an efficient python block-sparse tensor library☆29Mar 18, 2026Updated last month
- ☆11Nov 10, 2020Updated 5 years ago
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 5 months ago
- Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python 2.7 vers…☆15Apr 1, 2024Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 11 months ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 11 months ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- ☆18Jul 20, 2025Updated 9 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 months ago