VOTCA Software

Open source code, systematic coarse-graining and GW-BSE for excited state Quantum Chemistry, QM/MM embedding, charge/energy dynamics in complex systems

[VOTCA Software @VOTCA_software]

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 Software @VOTCA_software]

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

[VOTCA Software @VOTCA_software]

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 Software @VOTCA_software]

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 Software @VOTCA_software]

VOTCA 2021.2 is out!

https://t.co/lAKU9Ojqgk

[Christoph Junghans @ChrJunghans]

@TreeEggs @baral_swapnil @VOTCA_software @BaumeierGroup Now online here: https://t.co/rDZCpwkCU7

[VOTCA Software @VOTCA_software]

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

[VOTCA Software @VOTCA_software]

VOTCA 2021 is out! Lots of cool new features and improvements under the hood.

Thanks to all contributors!

https://t.co/y9RjLgQnQP

[VOTCA Software @VOTCA_software]

Good news! I am now available as my 1.6.2 release in debian.

https://t.co/yzz3zaK3fd

#Debian #compchem

[Baumeier Group TU/e @BaumeierGroup]

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

[VOTCA Software @VOTCA_software]

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