%0 Journal Article
%A Baumeier, Björn
%A Wehner, Jens
%A Renaud, Nicolas
%A Ruiz, Felipe Zapata
%A Halver, Rene
%A Madhikar, Pranav
%A Gerritsen, Ruben
%A Tirimbo, Gianluca
%A Sijen, Javier
%A Rosenberger, David
%A Brown, Joshua S.
%A Sundaram, Vivek
%A Krajniak, Jakub
%A Bernhardt, Marvin
%A Junghans, Christoph
%T VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
%J The journal of open source software
%V 9
%N 99
%@ 2475-9066
%M FZJ-2025-00826
%P 6864
%D 2024
%X Many physical phenomena in liquids and soft matter are multiscale by nature and can involveprocesses with quantum and classical degrees of freedom occurring over a vast range of length-and timescales. Examples range from structure formation processes of complex polymers oreven polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energytransport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore,quantum information.The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) providesmultiscale frameworks built on a comprehensive set of methods for the development ofclassical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited stateelectronic structure methods based on density-functional and many-body Green’s functiontheories, coupled in mixed quantum-classical models and used in kinetic network models(VOTCA-XTP).
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.21105/joss.06864
%U https://juser.fz-juelich.de/record/1037661