TaoELi / cavity-md-ipiLinks
Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, data post-processing and plotting.
☆14Updated 5 months ago
Alternatives and similar repositories for cavity-md-ipi
Users that are interested in cavity-md-ipi are comparing it to the libraries listed below
Sorting:
- Template of molecule for LAMMPS☆12Updated last year
- MultiResolution Chemistry☆38Updated last week
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆43Updated last week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆27Updated 2 months ago
- Developer repository for the LATTE code☆46Updated 2 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆53Updated this week
- Repository of the gromacstutorials webpage☆12Updated 4 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in …☆46Updated 2 years ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆65Updated 5 years ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆11Updated 5 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated 2 months ago
- A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications☆20Updated last year
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 4 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Updated 2 years ago
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Updated 2 years ago
- Tensor Algebra for many-body methods☆19Updated last month
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Updated 2 weeks ago
- Open Source Exascale Quantum Chemistry Software☆28Updated last month
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 4 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆75Updated 3 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆54Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated this week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- Main ESPResSo++ repository☆45Updated this week
- QE-GIPAW for Quantum-Espresso (official repository)☆38Updated 3 months ago
- Contains build scripts and instructions for software on a variety of UK HPC resources☆88Updated 2 months ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Updated 3 weeks ago
- LAMMPS configuration files☆13Updated 8 years ago