Density Functional Theory in real space, for atoms, LDA and LSDA
☆31Dec 31, 2025Updated 6 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 6 months ago
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 6 months ago
- A simple Density Matrix Renormalization Group program☆16Updated this week
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 6 months ago
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated 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.
- 2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data, 3D visualization with VTK☆20Dec 30, 2025Updated 6 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 6 months ago
- A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization☆32Dec 29, 2025Updated 6 months ago
- Competitive Lotka–Volterra equations, solved using Runge-Kutta methods. Four dimensional system.☆12Dec 31, 2025Updated 6 months ago
- Electric field lines and equipotentials using Runge-Kutta methods, including adaptive ones☆27Dec 29, 2025Updated 6 months ago
- Hartree-Fock C++ code☆32Dec 27, 2025Updated 6 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☆150Apr 15, 2026Updated 3 months ago
- A simple program implementing the numerical renormalization group☆23Dec 29, 2025Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying☆24Dec 29, 2025Updated 6 months ago
- C++ based DFT program for educational purposes☆62Dec 14, 2024Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- A 2D Lattice Boltzmann program☆55Dec 30, 2025Updated 6 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
- ☆12Apr 16, 2018Updated 8 years ago
- From linear regression towards neural networks...☆27Dec 31, 2025Updated 6 months ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- 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.☆63Updated 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☆20Apr 21, 2025Updated last year
- This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.☆18Jan 7, 2026Updated 6 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Quantum BLAS☆15May 17, 2026Updated 2 months ago
- A poor man's density functional theory program☆14May 18, 2026Updated 2 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Diffusion Monte Carlo method☆12Nov 2, 2018Updated 7 years ago
- Python interface for the Quantum Exact Simulation Toolkit (QuEST)☆20Oct 29, 2025Updated 8 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