Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
☆20Dec 31, 2025Updated 7 months ago
Alternatives and similar repositories for KKR
Users that are interested in KKR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects☆16Dec 31, 2025Updated 7 months ago
- Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach☆15Dec 31, 2025Updated 7 months ago
- A simple Density Matrix Renormalization Group program☆16Jul 27, 2026Updated 2 weeks 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
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 7 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.
- 2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data, 3D visualization with VTK☆20Dec 30, 2025Updated 7 months ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆16Aug 6, 2026Updated last week
- Electric field lines and equipotentials using Runge-Kutta methods, including adaptive ones☆27Dec 29, 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
- Density Functional Theory in real space, for atoms, LDA and LSDA☆31Dec 31, 2025Updated 7 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Jun 26, 2026Updated last month
- A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying☆24Dec 29, 2025Updated 7 months ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Calculating electron-phonon couplings with DFTB.☆11Jul 1, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- 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
- A simple program implementing the numerical renormalization group☆23Dec 29, 2025Updated 7 months ago
- Materials Science Scripts☆13Aug 28, 2025Updated 11 months ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- A general parser for VASP☆16Updated this week
- Competitive Lotka–Volterra equations, solved using Runge-Kutta methods. Four dimensional system.☆12Dec 31, 2025Updated 7 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27May 8, 2026Updated 3 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 6 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Multiple Scattering Theory code for first principles calculations☆77Aug 6, 2026Updated last week
- Nuclear many-body course for 2018☆20Aug 5, 2022Updated 4 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Nov 15, 2015Updated 10 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- 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.
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 10 months ago
- ☆19Aug 10, 2023Updated 3 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Jul 2, 2026Updated last month
- Run and manage EMTO-DFT calculations easily with this Python package☆13Jan 10, 2021Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆84Apr 20, 2026Updated 3 months ago
- A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).☆26Jul 22, 2026Updated 3 weeks ago