Title
Classical to path-integral adaptive resolution in molecular simulation: Towards a smooth quantum-classical coupling
Date Issued
22 June 2010
Access level
open access
Resource Type
journal article
Author(s)
Max-Planck Institute for Polymer Research
Publisher(s)
American Physical Society
Abstract
Simulations that couple different molecular models in an adaptive way by changing resolution on the fly allow us to identify the relevant degrees of freedom of a system. This, in turn, leads to a detailed understanding of the essential physics which characterizes a system. While the delicate process of transition from one model to another is well understood for the adaptivity between classical molecular models the same cannot be said for the quantum-classical adaptivity. The main reason for this is the difficulty in describing a continuous transition between two different kinds of physical principles: probabilistic for the quantum and deterministic for the classical. Here we report the basic principles of an algorithm that allows for a continuous and smooth transition by employing the path integral description of atoms. © 2010 The American Physical Society.
Volume
104
Issue
25
Number
250201
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-77953944856
Source
Physical Review Letters
ISSN of the container
10797114
Sources of information: Directorio de Producción Científica Scopus