GitHub topics: tddft

Repositories

Open-Quantum-Platform/openqp

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

Language: Fortran - Size: 40.3 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 36 - Forks: 13

molgw/molgw

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

Language: Fortran - Size: 12.1 MB - Last synced at: about 1 month ago - Pushed at: 3 months ago - Stars: 42 - Forks: 26

Manohara-Ai/UV-Vis_and_Excitation_Energy

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

Language: Jupyter Notebook - Size: 385 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 4 - Forks: 0

pwborthwick/kspy-tddft 📦

Time Dependent DFT in Tamm-Dancoff Approximation

Language: Python - Size: 29.3 KB - Last synced at: 7 months ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 2

dceresoli/ce-tddft

Real-time TDDFT for Quantum-Espresso

Language: Fortran - Size: 3.71 MB - Last synced at: 7 months ago - Pushed at: almost 2 years ago - Stars: 23 - Forks: 13

JustusStephani/renderCubeFile

Render Gaussian cube files using Blender and Python

Language: Python - Size: 32 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

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++ - Size: 95.7 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 45 - Forks: 21