Open source code, systematic coarse-graining and GW-BSE for excited state Quantum Chemistry, QM/MM embedding, charge/energy dynamics in complex systems
VOTCA Version 2024 has been released. https://t.co/sGWeizU5c8
Now with a Python interface for electronic structure calculations in XTP, projector-based-embedding and more small features added. Thanks to all contributors!
@TUeindhoven @LosAlamosNatLab@eScienceCenter
VOTCA 2022 is out. This new release is packed with many new features and improvements under the hood, incl. the iterative integral equation method for coarse-graining and expanded GPU support in DFT-GW-BSE excited state calculations. #compchem#compphys
https://t.co/6FE0KXKNYQ
VOTCA 2022 is out. This new release is packed with many new features and improvements under the hood, incl. the iterative integral equation method for coarse-graining and expanded GPU support in DFT-GW-BSE excited state calculations. #compchem#compphys
https://t.co/6FE0KXKNYQ
Tomorrow (Aug 13) there is a breakout session "Electronic Spectroscopy with VOTCA and #LAMMPS" at the Virtual LAMMPS Workshop.
Brief introduction by @TreeEggs and @ChrJunghans followed by step by step instructions by Ruben Gerritsen from @BaumeierGroup
https://t.co/e2AUynXeYq
2nd paper of 2020 is out! Proud of @GianlucaTirimbo's work on "Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding" - GW with long-range electrostatics and polarization in @votca_xtp. https://t.co/yKdCDj8yLD
Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP https://t.co/3bWHl98Xif via @figshare