An efficient Julia framework for Hierarchical Equations of Motion (HEOM) in open quantum systems

Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

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.

Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference

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.

A C++ implementation of an OFDFT based molecular force field model.

Simulation/computation models created for optical physics research

Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory

2-dimensional "potential surface in a box" schrodinger equation solver. Includes a Mathematica program to visualise data (with time-dependent superposition function propagation included)

PES2MP: Get radial coefficients from PES via multipole expansion

Sinc functional basis numerical Schrodinger equation solver for (potential in an infinite well) types of potential

RPMD code for the paper "Quantum Rates in Dissipative Systems with Spatially Varying Friction", Oli Bridge et al., J. Chem. Phys., 2024. (https://doi.org/10.1063/5.0216823)

Website of the (Molecular) Quantum Dynamics Lab at Haverford College