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    46 repositories

    • libra-code

      Public
      libraryutilitiesdynamicsquantummolecular-dynamicsobject-orientedquantum-chemistrydo-it-yourselfelectronic-structurenonadiabatic
      Roff
      •
      GNU General Public License v3.0
      •48•51•5•3•Updated Jan 9, 2025Jan 9, 2025

    • VISTA

      Public
      Virtual International Seminar on Theoretical Advancements
      Python
      •
      Creative Commons Zero v1.0 Universal
      •0•3•0•0•Updated Jan 8, 2025Jan 8, 2025

    • MPSQD

      Public
      MPSQD is a Python package based on matrix product states (MPS) to simulate both the time-dependent Schrodinger equation (TDSE) and the hierarchical equations of motion (HEOM).
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Nov 14, 2024Nov 14, 2024

    • Transformer-spin-boson

      Public
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • MolSSI_workshop2024

      Public
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Aug 19, 2024Aug 19, 2024

    • best-of

      Public template
      🏆 Discover best-of lists with awesome open-source projects on all kinds of topics.
      Creative Commons Attribution Share Alike 4.0 International
      •106•0•0•0•Updated Jun 6, 2024Jun 6, 2024

    • PYSEQM

      Public
      an interface to semi-empirical quantum chemistry methods implemented with pytorch
      Python
      •
      Other
      •18•0•0•0•Updated Mar 11, 2024Mar 11, 2024

    • pyxaid-code-mpi

      Public
      C++
      •2•3•0•1•Updated Jan 11, 2024Jan 11, 2024

    • MopacWIthLibra

      Public
      A place to keep and update code
      Python
      •1•0•0•0•Updated Sep 22, 2023Sep 22, 2023

    • Mopac_scripts

      Public
      Scripts to handle input file generation, calculation submission, and calculation of properties using OpenMopac
      C++
      •1•0•0•0•Updated Aug 30, 2023Aug 30, 2023

    • modifiedMopac

      Public
      Fortran
      •1•0•0•0•Updated Aug 2, 2023Aug 2, 2023

    • pysces

      Public
      Documentation of the Pysces code
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •3•0•0•0•Updated Apr 7, 2023Apr 7, 2023

    • TT-TFD-GQME

      Public
      C++
      •
      GNU General Public License v3.0
      •3•0•0•0•Updated Sep 5, 2022Sep 5, 2022

    • TTSOKSL

      Public
      Codes that accompany the TT-SOKSL draft
      Python
      •3•0•0•0•Updated Oct 18, 2021Oct 18, 2021

    • CNN_for_long_time_dissipative_quantum_dynamics

      Public
      Assembly
      •1•0•0•0•Updated Sep 24, 2021Sep 24, 2021

    • Quantum-Dynamics-Hub-Education

      Public
      HTML
      •
      Other
      •30•3•0•0•Updated Jun 29, 2021Jun 29, 2021

    • ctramer

      Public
      Fortran
      •1•0•0•0•Updated Jun 21, 2021Jun 21, 2021

    • NEXMD

      Public
      13•0•0•0•Updated Sep 23, 2020Sep 23, 2020

    • Quantum-Dynamics-Hub.github.io

      Public
      HTML
      •2•0•0•1•Updated Dec 16, 2019Dec 16, 2019

    • AFSSH_modifications

      Public
      Fortran
      •2•1•0•0•Updated Dec 11, 2019Dec 11, 2019

    • HEOM_Amber

      Public
      Fortran
      •4•1•0•0•Updated Dec 11, 2019Dec 11, 2019

    • Surface_Hopping

      Public
      FSSH, IESH etc.
      Python
      •4•0•0•0•Updated Nov 26, 2019Nov 26, 2019

    • Dynemol

      Public
      DynEMol: tools for studying Dynamics of Electrons in Molecules
      Fortran
      •5•0•0•0•Updated Nov 7, 2019Nov 7, 2019

    • pySpawn17

      Public
      A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
      Python
      •
      MIT License
      •6•1•0•0•Updated Nov 4, 2019Nov 4, 2019

    • qmflows-namd

      Public
      Package to calculate several properties related to the Nonadiabatic behaviour of a molecular system.
      Python
      •
      Apache License 2.0
      •11•2•0•0•Updated Oct 17, 2019Oct 17, 2019

    • pyxaid-code

      Public
      The main branch of the Pyxaid code
      C++
      •16•3•0•1•Updated Sep 26, 2019Sep 26, 2019

    • PyDVR

      Public
      A python DVR implementation
      Python
      •4•0•0•0•Updated Aug 30, 2019Aug 30, 2019

    • Hefei-NAMD

      Public
      ab-initio nonadiabatic molecular dynamics program
      Fortran
      •51•1•0•0•Updated Aug 14, 2019Aug 14, 2019

    • sharc

      Public
      The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
      Python
      •
      Other
      •39•2•0•0•Updated Jan 14, 2019Jan 14, 2019

    • mqds

      Public
      A High-Performance Molecular Quantum Dynamics and Spectroscopy package for general system-bath problems
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •7•1•0•0•Updated Aug 3, 2018Aug 3, 2018