tddft

There are 0 repository under tddft topic.

• LLNL / qball

  Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

  qboxdfttddftmpicppc-plus-plusmolecular-dynamicssimulation
  Language:C++ 45

• molgw / molgw

  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

  quantum-mechanicsmoleculefortranscalapackbethe-salpetermpitddftdfthartree-fockgreens-functions
  Language:Fortran 44

• Open-Quantum-Platform / openqp

  The main repository of Open Quantum Platform (OpenQP)

  abinitiochemistrydftmolecular-dynamicsmolecular-modelingmrsf-tddftpyoqpquantumtddft
  Language:Fortran 34

• dceresoli / ce-tddft

  Real-time TDDFT for Quantum-Espresso

  dftfortranquantum-dynamicsquantum-espressoquantum-mechanicstddft
  Language:Fortran 24

• pwborthwick / kspy-tddft

  Time Dependent DFT in Tamm-Dancoff Approximation

  density-functional-theorytamm-dancofftddft
  Language:Python 6

• Manohara-Ai / UV-Vis_and_Excitation_Energy

  Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

  chemistrydftdft-calculationsscience-researchsimulationtddfttheoretical-chemistrytheoretical-physics
  Language:Jupyter Notebook 4

• SoumenChem / Chebyshev

  Chebyshev propagator for RT-TDDFT module in NWChem

  chebyshevdensity-functional-theoryexcited-statesnwchemtddft
  Language:Fortran 3

• JustusStephani / renderCubeFile

  Render Gaussian cube files using Blender and Python

  blenderdft-calculationspythonquantum-chemistrytddft
  Language:Python 1

• LinuxMainframe / Speculate

  Speculate is an open-source Python platform optimizing computational chemistry. It bridges experimental and theoretical work with seamless tool integration, automated setups, and advanced analytics. From deriving kinetic models to refining simulations, Speculate empowers chemists to focus on discovery with precision and efficiency.

  computational-chemistrydft-calculationstddftworkflowchemistrychemistry-solverresearch-tool
  Language:Python 1

• sheepforce / Exckel

  creating summaries from excited state calculations from different QC software

  haskell-applicationchemistryquantum-chemistrytddftwrapper
  Language:Haskell 1

• cybertib / quantumlap

  Official repository of the QuantumLaP MSCA H2020 project

  dftdft-calculationshpclasermodelingnumericalpolaritonquantumtddft
  0

• Gourhari / README

  Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

  dftcdfttddftabinitio-simulationsliesstmagnetismcatalysisaromaticitymachine-learningdeep-learningmetal-organic-frameworkqsar-qspr-qstrcarbon-capture-sequestrationultrafast-click-chemistry-reactionsultracold-reactionsmetastable-compoundshydrogen-storagemicrosolvationsuperalkalis-superhalogenspso-fa-ga-sa-bh
  Language:Jupyter Notebook 0

• m0baxter / corr-int

  Correlation Integral

  physicsatomic-physicstddft
  Language:C++ 0