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

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.

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

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

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

PES2MP: Get radial coefficients from PES via multipole expansion

Quantum reaction rates in nonlinear dissipative systems with Python and NumPy

Simulation/computation models created for optical physics research

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

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

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