Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping methods to investigate ultrafast dynamics of excited carriers and their coupling to other quasiparticles in real and momentum space, energy and time scale.
☆31Mar 29, 2023Updated 2 years ago
Alternatives and similar repositories for Hefei-NAMD-DEV
Users that are interested in Hefei-NAMD-DEV are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Concentric Approximation - Non-adiabatic Coupling☆25Mar 9, 2026Updated 2 weeks ago
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 9 months ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- ab-initio nonadiabatic molecular dynamics program☆119May 21, 2024Updated last year
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- KPROJ: A Band Unfolding Program☆48Feb 6, 2025Updated last year
- ☆20Dec 8, 2022Updated 3 years ago
- A VASP calculation monitor. Written in Rust☆30Nov 13, 2025Updated 4 months ago
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆14Dec 18, 2023Updated 2 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- 2024秋《计算物理基础》课程作业代码与随笔☆13Dec 20, 2024Updated last year
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 10 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆29Dec 10, 2024Updated last year
- Python implementation of Tully's Fewest Switches Surface Hopping☆19Feb 28, 2026Updated 3 weeks ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Non-equilibrium green's function method☆17Nov 26, 2015Updated 10 years ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- 下载复旦论文数据库的便利工具☆11Feb 13, 2025Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- The main branch of the Pyxaid code☆12May 12, 2017Updated 8 years ago
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Fortran90 program for unfolding phonon dispersions☆11Jun 12, 2020Updated 5 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Jun 26, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- ☆30May 20, 2025Updated 10 months ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Physics vector library☆17Jan 16, 2022Updated 4 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- A collection of examples for running different types of VASP calculations.☆32Oct 30, 2016Updated 9 years ago
- ☆21Jun 15, 2021Updated 4 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆271Mar 9, 2026Updated 2 weeks ago
- ☆12Feb 28, 2020Updated 6 years ago