VOTCA Software

VOTCA Version 2024 has been released. github.com/votca/votca/re… 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

Thanks to the contributors @TUeindhoven @ORNL @TUDarmstadt @eScienceCenter and @LosAlamosNatLab for making this release possible!

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 github.com/votca/votca/re…

VOTCA 2021.2 is out! github.com/votca/votca/re…

@TreeEggs @baral_swapnil @VOTCA_software @BaumeierGroup Now online here: lammps.org/workshops/Aug2…

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 lammps.org/workshops/Aug2…

VOTCA 2021 is out! Lots of cool new features and improvements under the hood. Thanks to all contributors! github.com/votca/xtp

Good news! I am now available as my 1.6.2 release in debian. packages.debian.org/sid/votca-xtp #Debian #compchem

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. bit.ly/2SZGZks

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP doi.org/10.26434/chemr… via @figshare