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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: Complex Fluids and Colloids IV (joint session BP/CPP/DY, organized by DY)

CPP 24.2: Vortrag

Dienstag, 8. März 2016, 14:15–14:30, H46

From classical to quantum and back: A Hamiltonian scheme for adaptive multi-resolution classical/path integral simulations — •Karsten Kreis^1,2, Mark E. Tuckerman^3,4,5, Davide Donadio^1,6, Kurt Kremer¹, and Raffaello Potestio¹ — ¹Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — ²Graduate School Materials Science in Mainz, Staudinger Weg 9, 55128 Mainz, Germany — ³Department of Chemistry, New York University (NYU), New York, NY 10003, USA — ⁴Courant Institute of Mathematical Sciences, NYU, New York, NY 10012, USA — ⁵NYU-East China Normal University Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China — ⁶Department of Chemistry, University of California Davis, One Shields Ave., Davis, CA 95616, USA

Quantum delocalization of atomic nuclei affects the physical properties of many hydrogen-rich liquids and biological systems. To accurately model these effects, Feynman's path integral formulation of quantum statistical mechanics is typically employed, which implies a substantial increase in computational overhead. By restricting the quantum description to a small spatial region, this cost can be significantly reduced. Herein, we derive and validate a rigorous, Hamiltonian-based scheme that allows molecules to change from quantum to classical and vice versa on the fly as they diffuse through the system, both reducing overhead and making quantum grand-canonical simulations possible. Our adaptive resolution approach paves the way to efficient quantum simulations of biomolecules, membranes, and interfaces.