19 skills found
eljost / PysisyphusPython suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
nikolasibalic / ARC Alkali Rydberg CalculatorObject-oriented Python library for computation of properties of highly-excited Rydbeg states of alkali and divalent atoms.
votca / VotcaThe source of the votca-csg and xtp packages
grimme-lab / Std2std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
votca / XtpGW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
grimme-lab / Xtb4stdasTDA-xTB Hamiltonian for ground state
pfloos / QUESTDBQUESTDB: A Database of Highly-Accurate Excitation Energies
humeniuka / DFTBabysoftware package for tight-binding DFT calculations on ground and excited states of molecules
ziyanzzhu / HubbardNetDeep neural network-based solution to the ground and excited states of 1D and 2D Bose-Hubbard model
Quantum-Dynamics-Hub / Pyxaid2No description available
dralgroup / Omni P2xOMNI-P2x: A universal neural network potential for excited states
aimat-lab / NNsForMDNeural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
Tojarieh97 / VQEThis project is a qiskit implementation of VQE, SSVQE, Weighted-SSVQE for all k excited states, Weighted-SSVQE for the k-th excited state.
eljost / TdParsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
CompPhotoChem / SPaiNNCombining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics
princekfred / Qc ArgQuantum chemistry workflows for ADAPT-VQE/UCCSD ground states and QSC-EOM/QSE excited-state analysis, including shot-noise studies and FCI benchmarking.
ecignoni / HalexHamiltonian Learning for Excited States
PARSEC-real-space-code / NanoGWA code for excited state properties calculations on real-space grids
SoumenChem / SemiempSEMIEMP:Open source code for semiempirical qunatum chemistry calculations
