excited-states

There are 0 repository under excited-states topic.

• eljost / pysisyphus

  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

  excited-statesintrinsic-reaction-coordinateoptimizationquantum-chemistrytransition-states
  Language:Python 89

• votca / votca

  The source of the votca-csg and xtp packages

  charge-transportcoarse-grained-molecular-dynamicscoarse-grainingexcited-statesgromacsgw-bsemolecular-dynamicsmultiscale-simulationvotca
  Language:C++ 44

• votca / xtp

  GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

  computational-chemistrycomputational-physicsexcited-statesgw-bsemultiscale-simulationquantum-chemistryquantum-classical
  29

• grimme-lab / stda

  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

  excited-statesquantum-chemistrycomputational-chemistrytd-dftspin-flipnonlinear-response
  Language:Fortran 28

• grimme-lab / xtb4stda

  sTDA-xTB Hamiltonian for ground state

  tight-bindingexcited-statescomputational-chemistry
  Language:Fortran 16

• Quantum-Dynamics-Hub / pyxaid2

  nonadiabaticdynamicsquantumexcited-statessolid-statephotovoltaicmaterials
  Language:Python 11

• aimat-lab / NNsForMD

  Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

  neural-networkpotentialsmolecular-dynamicsab-initio-simulationsexcited-statesmachine-learning
  Language:Python 10

• eljost / td

  Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.

  quantum-chemistryexcited-statesorcagaussianturbomolespectra
  Language:Python 6

• SoumenChem / semiemp

  SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

  chebyshev-polynomialsdynamicsexcited-stateshartree-fock-methodsnwchemreal-timesemiempirical-methods
  Language:Fortran 4

• eljost / pywfo

  Wavefunction overlaps between CI-functions in python.

  excited-statesquantum-chemistrywavefunction-overlap
  Language:Python 3

• KhaiTTNguyen / Computational_Quantum_Chemistry

  deep-learninggraph-convolutional-neural-networksexcited-statesabsorption-spectra
  Language:Jupyter Notebook 3

• SoumenChem / Chebyshev

  Chebyshev propagator for RT-TDDFT module in NWChem

  chebyshevdensity-functional-theoryexcited-statesnwchemtddft
  Language:Fortran 3

• abelcarreras / kimonet

  Kintetic Monte Carlo code to simulate exciton dynamics

  diffusionexcited-stateskinetic-monte-carlopython
  Language:Python 1

• eljost / nddia

  N/D diabatiziation of adiabatic potential energy curves.

  excited-statesquantum-chemistryadiabaticdiabaticdiabatziation
  Language:Python 1

• cabenav / Excitations-via-purifications

  This is the code of the paper "Excitations of quantum many-body systems via purified ensembles", Phys. Rev. Lett. 129, 066401 (2022).

  quantum-mechanicsquantum-computingquantum-algorithmsexcited-states
  Language:OpenEdge ABL 0

• CompPhotoChem / SPaiNN

  Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

  excited-statesmachine-learningmolecular-dynamics-simulationneural-networkphotochemistryschnetpack
  Language:Jupyter Notebook