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001037661 1001_ $$00000-0002-6077-0467$$aBaumeier, Björn$$b0$$eCorresponding author
001037661 245__ $$aVOTCA: multiscale frameworks for quantum and classical simulations in soft matter
001037661 260__ $$c2024
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001037661 520__ $$aMany physical phenomena in liquids and soft matter are multiscale by nature and can involveprocesses with quantum and classical degrees of freedom occurring over a vast range of length-and timescales. Examples range from structure formation processes of complex polymers oreven polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energytransport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore,quantum information.The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) providesmultiscale frameworks built on a comprehensive set of methods for the development ofclassical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited stateelectronic structure methods based on density-functional and many-body Green’s functiontheories, coupled in mixed quantum-classical models and used in kinetic network models(VOTCA-XTP).
001037661 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
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001037661 7001_ $$00000-0003-1203-5000$$aWehner, Jens$$b1
001037661 7001_ $$00000-0001-9589-2694$$aRenaud, Nicolas$$b2
001037661 7001_ $$00000-0001-8286-677X$$aRuiz, Felipe Zapata$$b3
001037661 7001_ $$0P:(DE-Juel1)132124$$aHalver, Rene$$b4
001037661 7001_ $$00000-0003-3658-3685$$aMadhikar, Pranav$$b5
001037661 7001_ $$00000-0003-0738-8952$$aGerritsen, Ruben$$b6
001037661 7001_ $$00000-0002-6641-0761$$aTirimbo, Gianluca$$b7
001037661 7001_ $$0P:(DE-HGF)0$$aSijen, Javier$$b8
001037661 7001_ $$00000-0001-6620-6499$$aRosenberger, David$$b9
001037661 7001_ $$00000-0003-1227-6429$$aBrown, Joshua S.$$b10
001037661 7001_ $$00000-0002-9986-8461$$aSundaram, Vivek$$b11
001037661 7001_ $$00000-0001-9372-6975$$aKrajniak, Jakub$$b12
001037661 7001_ $$00000-0001-6520-5208$$aBernhardt, Marvin$$b13
001037661 7001_ $$00000-0003-0925-1458$$aJunghans, Christoph$$b14
001037661 773__ $$0PERI:(DE-600)2891760-1$$a10.21105/joss.06864$$gVol. 9, no. 99, p. 6864 -$$n99$$p6864$$tThe journal of open source software$$v9$$x2475-9066$$y2024
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001037661 9141_ $$y2024
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