Journal Article

FZJ-2025-00826

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Baumeier, B. (Corresponding author) ; Wehner, J. ; Renaud, N. ; Ruiz, F. Z. ; Halver, R.FZJ* ; Madhikar, P. ; Gerritsen, R. ; Tirimbo, G. ; Sijen, J. ; Rosenberger, D. ; Brown, J. S. ; Sundaram, V. ; Krajniak, J. ; Bernhardt, M. ; Junghans, C.

2024

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Please use a persistent id in citations: doi:10.21105/joss.06864  doi:10.34734/FZJ-2025-00826

Abstract: 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).

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2024

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