Concentric Approximation - Non-adiabatic Coupling
☆26Mar 9, 2026Updated 2 months ago
Alternatives and similar repositories for CA-NAC
Users that are interested in CA-NAC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping…☆32Mar 29, 2023Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆121May 21, 2024Updated last year
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 11 months ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Mar 4, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Tutorials showcasing various capabilities of Libra☆24Apr 17, 2026Updated 3 weeks ago
- topoPhonon package is a python package that allows users to calculate topological properties (berry phase, berry curvature, wannier charg…☆29Oct 15, 2025Updated 6 months ago
- some tools for post-processing VASP output files.☆12Mar 24, 2021Updated 5 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆51Nov 6, 2025Updated 6 months ago
- Electronic transport properties from first-principles calculations☆159Apr 27, 2026Updated last week
- 2024秋《计算物理基础》课程作业代码与随笔☆13Dec 20, 2024Updated last year
- Python package for Moiré EXciton calculations☆14Aug 22, 2025Updated 8 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15Jul 30, 2025Updated 9 months ago
- 下载复旦论文数据库的便利工具☆11Feb 13, 2025Updated last year
- Visualize vibrational modes from VASP calculations☆47Jan 20, 2025Updated last year
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆37Dec 26, 2021Updated 4 years ago
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 2 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆277Apr 27, 2026Updated last week
- ☆21Jun 15, 2021Updated 4 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.
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Apr 14, 2026Updated 3 weeks ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆15Dec 18, 2023Updated 2 years ago
- band plot using python matplotlib☆183Oct 30, 2024Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Jun 26, 2023Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- ☆31Dec 27, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated last year
- KPROJ: A Band Unfolding Program☆49Feb 6, 2025Updated last year
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated 2 weeks ago
- Semiclassical quantum dynamics code☆15Feb 6, 2026Updated 3 months ago
- to obtain parameters of kp model and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 1271…☆31Jun 10, 2025Updated 10 months ago