Chengcheng-Xiao / Periodic_NBOView external linksLinks
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
☆21Dec 5, 2021Updated 4 years ago
Alternatives and similar repositories for Periodic_NBO
Users that are interested in Periodic_NBO are comparing it to the libraries listed below
Sorting:
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Magnetic critical temperature Calculator☆17Apr 2, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆13Mar 25, 2019Updated 6 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- ☆36Oct 8, 2019Updated 6 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
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A code for generating irreducible site-occupancy configurations☆53Dec 19, 2023Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 6 months ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- Advanced tool for Wannier interpolation and integration of k-space integrals☆113Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- An updated version of the VASP2WANNIER90v2 interface☆106Sep 19, 2023Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated 3 weeks ago
- Modeling and Crystallographic Utilities☆52May 23, 2023Updated 2 years ago
- Wave-function analysis tool library☆28Oct 7, 2024Updated last year
- A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization☆44Aug 24, 2024Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated 11 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83May 15, 2025Updated 9 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Feb 6, 2025Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Jan 28, 2026Updated 2 weeks ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆16Jan 12, 2021Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Occupation matrix control modification VASP☆53Sep 11, 2019Updated 6 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated 8 months ago
- Add on-site SOC to Wannier Hamiltonian.☆18Mar 24, 2021Updated 4 years ago
- Fermi surface generation, analysis and visualisation.☆98Feb 1, 2026Updated 2 weeks ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago