A minimalistic atomic Density Functional Theory (DFT) code
☆147Apr 15, 2026Updated 2 weeks ago
Alternatives and similar repositories for tinydft
Users that are interested in tinydft are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆84Jan 2, 2025Updated last year
- 1D density functional theory code in Python☆140Jun 30, 2023Updated 2 years ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Dec 31, 2025Updated 4 months ago
- Combining Psi4 and Numpy for education and development.☆391Jan 8, 2024Updated 2 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆67Dec 29, 2025Updated 4 months ago
- 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.
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆162Feb 7, 2026Updated 2 months ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Electronic structure code for molecules and clusters☆35Apr 19, 2024Updated 2 years ago
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Apr 20, 2026Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆26Jan 5, 2026Updated 3 months ago
- Plane wave density functional theory using Julia programming language☆122Mar 30, 2026Updated last month
- DFT-FE: Real-space DFT calculations using Finite Elements☆156Apr 16, 2026Updated last week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Updated this week
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated last month
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆83Mar 16, 2026Updated last month
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆18Apr 21, 2025Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 7 years ago
- A matlab implementation of density functional theory, for demonstrative purpose☆21Sep 23, 2017Updated 8 years ago
- Electronic structure code using G0W0 and GW0 calculations for realistic materials☆11Aug 24, 2020Updated 5 years ago
- ☆42Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- A poor man's density functional theory program☆14Updated this week
- Density-functional toolkit☆522Updated this week
- C++ based DFT program for educational purposes☆63Dec 14, 2024Updated last year
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 4 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆57Feb 4, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 5 years ago
- classical density-functional theory☆32Jul 26, 2022Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Library for Crystal Symmetry in Rust☆71Updated this week
- C library for finding and handling crystal symmetries☆360Dec 28, 2025Updated 4 months ago