tddft

Dft Pro Spark

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

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.

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

Render Gaussian cube files using Blender and Python

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.

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

Python package for computing electromagnetic coupling between molecular and plasmonic excitations via transition densities and FFT-based Coulomb solver.

Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum

Official repository of the QuantumLaP MSCA H2020 project

Complete DFT and TD-DFT investigation of Curcumin_3OH using ORCA including geometry optimization, HOMO-LUMO analysis, global reactivity descriptors and UV-Vis spectrum prediction.

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

A simple runner script that makes folder structures and data analysis easier for the Elk code (An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features).

An integrated computational toolkit for alkali-atom AMO physics