tddft

There are 13 repositories 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.

    Language:C++45182722

  • molgw/molgw

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

    Language:Fortran4081324

  • Open-Quantum-Platform/openqp

    The main repository of Open Quantum Platform (OpenQP)

    Language:Fortran2961512

  • dceresoli/ce-tddft

    Real-time TDDFT for Quantum-Espresso

    Language:Fortran244013

  • pwborthwick/kspy-tddft

    Time Dependent DFT in Tamm-Dancoff Approximation

    Language:Python6102

  • Manohara-Ai/UV-Vis_and_Excitation_Energy

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

    Language:Jupyter Notebook4100

  • SoumenChem/Chebyshev

    Chebyshev propagator for RT-TDDFT module in NWChem

    Language:Fortran3201

  • JustusStephani/renderCubeFile

    Render Gaussian cube files using Blender and Python

    Language:Python1101

  • 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.

    Language:Python1

  • sheepforce/Exckel

    creating summaries from excited state calculations from different QC software

    Language:Haskell1312

  • cybertib/quantumlap

    Official repository of the QuantumLaP MSCA H2020 project

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  • 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

    Language:Jupyter Notebook0100

  • m0baxter/corr-int

    Correlation Integral

    Language:C++0200