| Literature DB >> 16375542 |
Abstract
We present a factorization of the Ewald sum permitting efficient computation of the reciprocal space part of the molecular representation for the heat flux vector. We use the derived expression to evaluate thermal conductivity of a model of ethanol at several near-ambient state points.Entities:
Year: 2005 PMID： 16375542 DOI： 10.1063/1.2102867
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488