Finite-size corrections of defect energy levels involving ionic polarization
☆11Oct 20, 2022Updated 3 years ago
Alternatives and similar repositories for finite-size-corrections-defect-levels
Users that are interested in finite-size-corrections-defect-levels are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Corrections for formation energy and eigenvalues for charged defect simulations☆15Apr 18, 2023Updated 3 years ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- ☆19Aug 10, 2023Updated 3 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 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.
- Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks☆15Dec 9, 2024Updated last year
- many-body perturbation theory without empty states☆13Jul 6, 2018Updated 8 years ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆56Nov 6, 2025Updated 11 months ago
- Technical software application for creating tight-binding Hamiltonian from DFT results☆22Aug 5, 2023Updated 3 years ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- Course website for Johns Hopkins BSPH Statistical Computing (Biostatistics 140.776)☆10Oct 7, 2026Updated last week
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 4 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Updated this week
- ☆10Mar 29, 2023Updated 3 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated 2 years ago
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Jul 26, 2022Updated 4 years ago
- A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.☆27Jun 25, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Topological analysis for Li local space, site, pathway in crystal structures☆15Jan 21, 2020Updated 6 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Python framework for generating and validating pseudo potentials☆54Nov 8, 2023Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- ☆16Sep 30, 2026Updated 2 weeks ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Python tools for Quantum ESPRESSO☆43May 29, 2026Updated 4 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- ☆13May 29, 2024Updated 2 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.
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 9 months ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆40May 14, 2026Updated 5 months ago
- Finding the partition function of AF Ising model on lattice of C60 and its ground state degeneracy☆20May 16, 2019Updated 7 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 6 months ago