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DOE OSTI · 2406542

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Baumeier, Björn·Wehner, Jens·Renaud, Nicolas·Ruiz, Felipe Zapata·Halver, Rene·Madhikar, Pranav·Gerritsen, Ruben·Tirimbo, Gianluca·Sijen, Javier·Rosenberger, David·Brown, Joshua S.·Sundaram, Vivek·Krajniak, Jakub·Bernhardt, Marvin·Junghans, Christoph
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Abstract

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes 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 or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

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Baumeier, Björn, Wehner, Jens, Renaud, Nicolas, Ruiz, Felipe Zapata, Halver, Rene, Madhikar, Pranav, Gerritsen, Ruben, Tirimbo, Gianluca, Sijen, Javier, Rosenberger, David, Brown, Joshua S., Sundaram, Vivek, Krajniak, Jakub, Bernhardt, Marvin, Junghans, Christoph. 2024-07-23. VOTCA: multiscale frameworks for quantum and classical simulations in soft matter. https://doi.org/10.21105/joss.06864

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