00mjk / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

VOTCA-XTP is a library which allows you to calculate the electronic properties of organic materials, e.g. - excited state properties via GW-BSE - spectra using QM/MM in conjunction with excited state treatment via GW-BSE - energetic disorder for electrons/holes and excitons via QM/MM or fast MM/MM multipole methods - electron and hole mobilities using electronic couplings and kinetic Monte-Carlo - electron, hole, singlet and triplet diffusion constants using electronic couplings and kinetic Monte-Carlo

Installation instructions and developer information can be found here

For other questions, we provide an email list:

google group

and a slack channel:

Slack

We have no manual for the moment but we have a complete tutorial here:

Tutorial

The development of VOTCA is mainly funded by academic research grants. If you use this package, please cite the VOTCA papers:

• Excited-State Electronic Structure of Molecules Using Many-Body Green’s Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP. Gianluca Tirimbò, Vivek Sundaram, Onur Çaylak, Wouter Scharpach, Javier Sijen, Christoph Junghans, Joshua Brown, Felipe Zapata Ruiz, Nicolas Renaud, Jens Wehner, Björn Baumeier, J. Chem. Phys. 152, 114103 (2020).
• Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP. Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Caylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbo, Björn Baumeier, J. Chem. Theory Comput. 14, 6353 (2018).
• Microscopic simulations of charge transport in disordered organic semiconductors. V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier and D. Andrienko, J. Chem. Theo. Comp. 7, 3335-3345 (2011).
• Versatile Object-oriented Toolkit for Coarse-graining Applications. V.Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko, J. Chem. Theo. Comp. 5 (12), 3211 (2009).

In case of questions, please post them in the google discussion group for votca at http://groups.google.com/group/votca-xtp

You can contact the VOTCA Development Team at [email protected].