davidson iterative diagonalizer
☆12Jun 30, 2021Updated 5 years ago
Alternatives and similar repositories for davidson
Users that are interested in davidson are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- do the Fourier transform using the method of Padé approximants☆23Nov 4, 2024Updated last year
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 2 months ago
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆22Jun 19, 2026Updated 2 weeks ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 3 years ago
- Calculate allowed interactions in QED☆10Nov 2, 2022Updated 3 years ago
- ☆50Updated this week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆23Updated this week
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated last month
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆89Jun 8, 2024Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Jun 10, 2026Updated 3 weeks ago
- Generate isosurface from density data☆14May 21, 2026Updated last month
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Jun 25, 2026Updated last week
- illustrates using Julia and MPI to do Monte Carlo☆11Oct 2, 2021Updated 4 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 8 months ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 5 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.
- ☆25Nov 5, 2025Updated 8 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆48Jun 16, 2026Updated 2 weeks ago
- Website documentation for the VeloxChem program.☆17Jun 22, 2026Updated 2 weeks ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆64Updated this week
- An open source program for the description of metastable electronic states in molecules.☆25Apr 27, 2026Updated 2 months ago
- ☆11Jun 11, 2026Updated 3 weeks ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆23Updated this week
- ☆13Jul 25, 2025Updated 11 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 3 weeks ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 2 months ago
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- Registry for Molecular Simulation Packages☆11Dec 16, 2022Updated 3 years ago
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago