UMKC-CPG / olcaoView external linksLinks
The Orthogonalized Linear Combination of Atomic Orbitals package.
☆25Feb 6, 2026Updated last week
Alternatives and similar repositories for olcao
Users that are interested in olcao are comparing it to the libraries listed below
Sorting:
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆59Jan 11, 2026Updated last month
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated last month
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Jun 26, 2025Updated 7 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated last year
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Modeling and Crystallographic Utilities☆52May 23, 2023Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- ☆20Aug 10, 2023Updated 2 years ago
- ☆36Oct 8, 2019Updated 6 years ago
- Build slab models for crystal surfaces.☆19Jul 29, 2020Updated 5 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated last month
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated 11 months ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated last month
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Calculating electron-phonon couplings with DFTB.☆10Feb 2, 2026Updated 2 weeks ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- A code for generating irreducible site-occupancy configurations☆53Dec 19, 2023Updated 2 years ago
- ☆13Feb 14, 2025Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Feb 9, 2026Updated last week
- ☆11Jan 6, 2016Updated 10 years ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Feb 4, 2026Updated last week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 10 months ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 9 years ago
- Tight-binding parameter fitting package (TBFIT) for Slater-Koster method☆33Sep 11, 2022Updated 3 years ago