A CUDA-implementation of linear-scaling quantum transport methods
☆28Sep 28, 2023Updated 2 years ago
Alternatives and similar repositories for gpuqt
Users that are interested in gpuqt are comparing it to the libraries listed below
Sorting:
- A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)☆14Mar 17, 2019Updated 6 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- Graphics Processing Units Genetic Algorithm☆26Mar 3, 2021Updated 5 years ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- The TurboGAP code☆21Feb 25, 2026Updated last week
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- A 100-line Matlab code for phonon transport in 1D atomic chain using the NEGF method☆13Nov 5, 2018Updated 7 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated last month
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Computing anomalous Hall conductivity in OpenMX☆12Sep 23, 2025Updated 5 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- A Python interface for GPUMD☆33Nov 30, 2022Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 5 months ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Updated this week
- Tracking citations of atomistic simulation engines☆27Feb 8, 2026Updated 3 weeks ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- ☆12Apr 9, 2025Updated 10 months ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- ☆10Sep 27, 2024Updated last year
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 7 months ago