chemical-physics

There are 13 repositories under chemical-physics topic.

  • HierarchicalEOM.jl

    qutip/HierarchicalEOM.jl

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

    Language:Julia40589

  • yuyangw/Denoise-Pretrain-ML-Potential

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

    Language:Python13213

  • autosurf/AUTOSURF-v1.3

    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.

    Language:Fortran5001

  • chem-gp/fande

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

    Language:Python2101

  • JoseRodriguezRomero/MolFFSim

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

    Language:C++1100

  • SophieGarden/Optical-Physics-Models

    Simulation/computation models created for optical physics research

    Language:Matlab1100

  • YashLokare02/Schlogl-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.

    Language:Jupyter Notebook1100

  • MolQuantDynLab-Haverford/MolQuantDynLab-Haverford.github.io

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

    Language:Python0100

  • nikhil0165/vapor_liquid_mgrf

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

    Language:Python0100

  • olibridge01/NonlinearDissipativeSystems

    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)

    Language:Python0100

  • Kuravax/2DsincDVR

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

    Language:Fortran

  • Kuravax/DVRsincbasis

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

    Language:Fortran10

  • QuantumDynamicsLab/PES2MP_ipynb

    PES2MP: Get radial coefficients from PES via multipole expansion

    Language:Jupyter Notebook