PES2MP: Get radial coefficients from PES via multipole expansion
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Updated
Sep 13, 2023 - Jupyter Notebook
PES2MP: Get radial coefficients from PES via multipole expansion
A C++ implementation of an OFDFT based molecular force field model.
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Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
This repository contains code to implement the classical and quantum subroutines for the paper "Modeling Stochastic Chemical Kinetics on Quantum Computers". Additionally, it contains numerical results and/or raw data not reported in the main text and Supplemental Materials.
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AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
An efficient Julia framwork for Hierarchical Equations of Motion (HEOM) in open quantum systems
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