Simulation/computation models created for optical physics research
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Updated
May 22, 2018 - MATLAB
Simulation/computation models created for optical physics research
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.
PES2MP: Get radial coefficients from PES via multipole expansion
Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory
An efficient Julia framwork for Hierarchical Equations of Motion (HEOM) in open quantum systems
A C++ implementation of an OFDFT based molecular force field model.
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.
Website of the (Molecular) Quantum Dynamics Lab at Haverford College
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