chemical-physics

There are 0 repository under chemical-physics topic.

• HierarchicalEOM.jl

  qutip / HierarchicalEOM.jl

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

  many-body-physicsopen-quantum-systemsphysicsquantumquantum-mechanincsquantum-opticschemical-physicshierarchical-equations-of-motionjuliahierarchy-equations-of-motionheomlindbladquantum-dynamics
  Language:Julia 44

• yuyangw / Denoise-Pretrain-ML-Potential

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

  chemical-physicsdglequivariant-representationsgraph-neural-networksmolecular-simulationpytorchpytorch-geometricself-supervised-learning
  Language:Python 14

• 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.

  potential-energy-surfacesphysical-chemistrymolecular-dynamics-simulationvan-der-waals-systemschemical-physicspesmolprogaussianautosurf-pes
  Language:Fortran 5

• chem-gp / fande

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

  chemical-physicschemical-shiftsenergyforcesgaussian-processesmachine-learningmolecular-dynamics-simulationsoapstochastic-variational-inferencechemical-network-discovery
  Language:Python 2

• AB-physics / Energy-Optimization-of-Molecular-Structures

  "This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."

  computational-chemistrydata-analysisopen-sourcepythonscientific-computingchemical-physicsenergy-optimizationmolecular-dynamicsmolecular-optimizationquantum-chemistrychemistrydensity-functional-theorygaussianmolecular-modelingorcapelephysicsoptimization-tools
  Language:Python 1

• JoseRodriguezRomero / MolFFSim

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

  automatic-differentiationdensity-functional-theorymolecular-dynamicsphysical-chemistryquantum-chemistrychemical-physicscheminformaticsoptimization
  Language:C++ 1

• 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)

  chemical-physicspath-integralrpmdtheoretical-chemistry
  Language:Python 1

• QuantumDynamicsLab / PES2MP_ipynb

  PES2MP: Get radial coefficients from PES via multipole expansion

  astrochemistrychemical-physicscollisioncomputational-chemistrycurve-fittinglegendre-polynomialsmolscatmultipolemultipole-expansionpotential-energy-surfacescatteringspherical-harmonicssupervised-machine-learningtheoretical-chemistry
  Language:Jupyter Notebook 1

• SophieGarden / Optical-Physics-Models

  Simulation/computation models created for optical physics research

  chemical-kineticschemical-physicsfiber-laserfiberslasermolecular-dynamicsopticsquantum-mechanicsrate-equations
  Language:Matlab 1

• 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.

  chemical-physicsquantum-algorithmsquantum-computingstochastic-chemical-kinetics
  Language:Jupyter Notebook 1

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

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

  chemical-physicsmachine-learningquantum-dynamicsresearch
  Language:Python 0

• nikhil0165 / vapor_liquid_mgrf

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

  chemical-physicsinterfacial-phenomenastaistical-mechanicselectrolytephysical-chemistry
  Language:Python 0

• 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)

  chemical-physicsdvrpotential-energy-surfacesquantum-mechanics
  Language:Fortran

• Kuravax / DVRsincbasis

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

  chemical-physicsdvrfortran90quantum-chemistryquantum-mechanics
  Language:Fortran