Density Functional Theory in real space, for atoms, LDA and LSDA
☆31Dec 31, 2025Updated 7 months ago
Alternatives and similar repositories for DFTAtom
Users that are interested in DFTAtom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆66Dec 29, 2025Updated 7 months ago
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 7 months ago
- A simple Density Matrix Renormalization Group program☆16Jul 27, 2026Updated 2 weeks ago
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 7 months ago
- Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach☆15Dec 31, 2025Updated 7 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.
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated 7 months ago
- 2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data, 3D visualization with VTK☆20Dec 30, 2025Updated 7 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 7 months ago
- A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization☆32Dec 29, 2025Updated 7 months ago
- Competitive Lotka–Volterra equations, solved using Runge-Kutta methods. Four dimensional system.☆12Dec 31, 2025Updated 7 months ago
- Electric field lines and equipotentials using Runge-Kutta methods, including adaptive ones☆27Dec 29, 2025Updated 7 months ago
- Hartree-Fock C++ code☆32Dec 27, 2025Updated 7 months ago
- Some python workbooks with various topics from Computational Physics☆68Mar 7, 2023Updated 3 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆149Apr 15, 2026Updated 3 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.
- A simple program implementing the numerical renormalization group☆23Dec 29, 2025Updated 7 months ago
- A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying☆24Dec 29, 2025Updated 7 months ago
- C++ based DFT program for educational purposes☆62Dec 14, 2024Updated last year
- A 2D Lattice Boltzmann program☆55Dec 30, 2025Updated 7 months ago
- A solar system simulator with Verlet, using OpenGL for displaying.☆67Dec 29, 2025Updated 7 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆21Jun 12, 2020Updated 6 years ago
- From linear regression towards neural networks...☆27Dec 31, 2025Updated 7 months ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years 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.
- A finite element code for prediction of the response of viscoelastic materials☆11Mar 14, 2023Updated 3 years ago
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆85Jan 2, 2025Updated last year
- contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method☆19Jan 25, 2017Updated 9 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆64Updated this week
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆22Jul 25, 2026Updated 2 weeks ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated last month
- Quantum BLAS☆15May 17, 2026Updated 2 months ago
- A poor man's density functional theory program☆14May 18, 2026Updated 2 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.
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Diffusion Monte Carlo method☆12Nov 2, 2018Updated 7 years ago
- This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.☆18Jan 7, 2026Updated 7 months ago
- Example class structure for use in FYS4411: Quantum mechanical systems at UiO.☆16Mar 28, 2023Updated 3 years ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- ☆12Aug 19, 2020Updated 5 years ago
- projected entangled pair of states (PEPS), the quantum version☆24Apr 1, 2025Updated last year