The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
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.
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Real-time TDDFT for Quantum-Espresso
Time Dependent DFT in Tamm-Dancoff Approximation
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
RTEST is a Python package for simulating the electronic response of molecules to lasers by means of real-time electronic structure theory.
Chebyshev propagator for RT-TDDFT module in NWChem
QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
Render Gaussian cube files using Blender and Python
W-SLDA Toolkit: A self-consistent numerical solver for problems governed by equations formally equivalent to the Bogoliubov-de Gennes framework.
creating summaries from excited state calculations from different QC software
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
Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum
Tools for studying excited state energy surfaces based on the ORCA program
Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.
Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no dependencies//Script per file output Gaussian 16. Estrae energie e orbitali HOMO-LUMO. Elabora tutti i file .log/.out, crea CSV. Facile uso.
Provides tools for carrying out time-dependent transport calculations within the framework of nonequilibrium Greens function theory. Usecases are nanoelectronic device simulation during strong-field excitation. Compatible with TD-DFT. The paper can be found here: https://doi.org/10.1016/j.cpc.2026.110087
Add a description, image, and links to the tddft topic page so that developers can more easily learn about it.
To associate your repository with the tddft topic, visit your repo's landing page and select "manage topics."