John-zzh / TDDFT_DavidsonView external linksLinks
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
Sorting:
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 9 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 weeks ago
- ☆10Oct 30, 2023Updated 2 years ago
- ☆39Feb 4, 2026Updated last week
- Multi-collinear functional☆10Mar 2, 2025Updated 11 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- General Reference Configuration Interaction package☆14Feb 7, 2026Updated last week
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- 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
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆23Jan 5, 2026Updated last month
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Hamiltonian generator and several algorithms, including TBA, ED, CPT/VCA and DMRG, etc.☆40Mar 23, 2023Updated 2 years ago
- 浙江大学王林军课题组入门指南☆84Mar 2, 2020Updated 5 years ago
- Pythonic electronic structure theory.☆23Updated this week
- scripts related to qe☆28Jan 14, 2022Updated 4 years ago
- Create☆21Mar 23, 2018Updated 7 years ago
- ⌨《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
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- Materials used in a school on QMC methods☆26Aug 1, 2019Updated 6 years ago
- 收集了一些计算化学相关的推荐资料。☆32Dec 31, 2024Updated last year
- ☆22Mar 11, 2023Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- MRH's research code☆26Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- ☆36Sep 26, 2025Updated 4 months ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Apr 13, 2023Updated 2 years ago
- Demos for book: Scientific computing for physicists.☆33Nov 6, 2025Updated 3 months ago
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- A Python package for wave function-based quantum embedding☆39Jan 20, 2026Updated 3 weeks ago
- Software package for spin dynamics☆12Updated this week
- Efficient parallel quantum chemistry DMRG in MPO formalism☆99Jan 23, 2026Updated 3 weeks ago
- Local deployment guidance of Qwen3 for developer, and CLI script implementation.☆16May 1, 2025Updated 9 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago