The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
☆35Jan 24, 2026Updated last month
Alternatives and similar repositories for ecalj
Users that are interested in ecalj are comparing it to the libraries listed below
Sorting:
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- ☆13Feb 14, 2025Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Interface to DFT codes. Supported by the Flatiron Institute.☆42Feb 19, 2026Updated last week
- WanTiBEXOS code repository☆16Feb 3, 2026Updated last month
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 5 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47May 31, 2024Updated last year
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages☆62Mar 11, 2022Updated 3 years ago
- Technical software application for creating tight-binding Hamiltonian from DFT results☆21Aug 5, 2023Updated 2 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆34Nov 10, 2024Updated last year
- ☆30May 27, 2020Updated 5 years ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Updated this week
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 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 6 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Official Repository of the Optados code☆24Nov 14, 2025Updated 3 months ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Multiple Scattering Theory code for first principles calculations☆74Feb 6, 2026Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- Generator of polynomial machine learning potentials☆19Updated this week
- The MRPA++ computer code simulates neutron scattering and superconductivity in correlated electron systems. It uses a random-phase approx…☆13Feb 11, 2026Updated 2 weeks ago
- Python tools for Quantum ESPRESSO☆37Oct 12, 2025Updated 4 months ago