TY  - JOUR
AU  - Baumeier, Björn
AU  - Wehner, Jens
AU  - Renaud, Nicolas
AU  - Ruiz, Felipe Zapata
AU  - Halver, Rene
AU  - Madhikar, Pranav
AU  - Gerritsen, Ruben
AU  - Tirimbo, Gianluca
AU  - Sijen, Javier
AU  - Rosenberger, David
AU  - Brown, Joshua S.
AU  - Sundaram, Vivek
AU  - Krajniak, Jakub
AU  - Bernhardt, Marvin
AU  - Junghans, Christoph
TI  - VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
JO  - The journal of open source software
VL  - 9
IS  - 99
SN  - 2475-9066
M1  - FZJ-2025-00826
SP  - 6864
PY  - 2024
AB  - 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).
LB  - PUB:(DE-HGF)16
DO  - DOI:10.21105/joss.06864
UR  - https://juser.fz-juelich.de/record/1037661
ER  -