Codebase list votca-xtp / upstream/2021

Tree @upstream/2021 (Download .tar.gz)

|Codacy Badge| |codecov| |CI| |DOI|

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 <!forum/votca>`__

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

You can contact the VOTCA Development Team at

.. |Codacy Badge| image::
.. |codecov| image::
.. |CI| image::
.. |DOI| image::