tddft
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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.
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Feb 16, 2024 - C++
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
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Nov 27, 2024 - Fortran
The main repository of Open Quantum Platform (OpenQP)
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Mar 17, 2025 - Fortran
Real-time TDDFT for Quantum-Espresso
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Jun 22, 2023 - Fortran
Time Dependent DFT in Tamm-Dancoff Approximation
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Oct 5, 2022 - Python
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
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Dec 8, 2024 - Jupyter Notebook
Chebyshev propagator for RT-TDDFT module in NWChem
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May 30, 2021 - Fortran
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.
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Dec 18, 2024 - Python
Render Gaussian cube files using Blender and Python
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May 30, 2024 - Python
creating summaries from excited state calculations from different QC software
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Oct 24, 2019 - Haskell
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
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Jul 15, 2021 - Jupyter Notebook
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