a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
☆11Sep 24, 2024Updated last year
Alternatives and similar repositories for TDDFT_Davidson
Users that are interested in TDDFT_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:
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 2 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 5 months ago
- ☆10Oct 30, 2023Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 6 months ago
- 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.
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- ☆41Feb 4, 2026Updated 5 months ago
- Hamiltonian generator and several algorithms, including TBA, ED, CPT/VCA and DMRG, etc.☆41Mar 23, 2023Updated 3 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Demos for book: Scientific computing for physicists.☆35Nov 6, 2025Updated 8 months 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.
- 浙江大学王林军课题组入门指南☆83Mar 2, 2020Updated 6 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- General Reference Configuration Interaction package☆17May 29, 2026Updated 2 months ago
- Pythonic electronic structure theory.☆23Updated this week
- ☆15Feb 20, 2025Updated last year
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Modelling simple atoms and 87Rb in cavity-QED.☆13Sep 19, 2022Updated 3 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ⌨《Fortran语言实战》是一份由Fortran爱好者（Fortran-Fans）社区驱动的Fortran语言编程实战教程。☆47Dec 29, 2023Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- Create☆21Mar 23, 2018Updated 8 years ago
- A tool to generate BibTeX files from given identifiers (DOI, PMID, or arXiv ID).☆17Jul 21, 2026Updated last week
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 6 years ago
- Adiabatic quantum computation solver for Ising spin-glass or QUBO problems (several test problems included).☆21Mar 26, 2015Updated 11 years ago
- ☆23Mar 11, 2023Updated 3 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 3 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- ☆39Sep 26, 2025Updated 10 months ago
- Computational materials design, with less code.☆13Jul 21, 2026Updated last week
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆26Aug 22, 2023Updated 2 years ago