Correlation Integral

Official repository of the QuantumLaP MSCA H2020 project

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

Render Gaussian cube files using Blender and Python

creating summaries from excited state calculations from different QC software

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

Chebyshev propagator for RT-TDDFT module in NWChem

Time Dependent DFT in Tamm-Dancoff Approximation

The main repository of Open Quantum Platform (OpenQP)

Real-time TDDFT for Quantum-Espresso

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

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.