Published May 31, 2006 | Version v1
Journal article

Using the quantized mean-field method to model Joule heating in a short nano-conductor

  • 1. Helsinki University of Technology, Department of Electrical and Communications Engineering, Laboratory of Computational Engineering, Tekniikantie 14, Espoo (Finland)
  • 2. Imperial College, Department of Physics, Exhibition Road, London SW7 2AZ (United Kingdom)

Description

The quantized mean-field method (QMF) is an extension of the traditional mean-field method for simulating quantum mechanical systems with electrons and ions. It adds the quantum nature of the ions to the simulations. Here we transform the QMF equations from wave function form to density operator form, study the connection between QMF and the recent correlated electron-ion dynamics (CEID) method, and show that QMF is a special case of CEID. Our simulations show that QMF fails to produce correct Joule heating in a nano-conductor. This is due to the mean-field approximation for the electrons. However, quantum properties of the ions, such as zero point energy, are conserved

Additional details

Identifiers

DOI
10.1016/j.chemphys.2005.12.003;
PII
S0301-0104(05)00650-6;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
324
Journal Issue
2-3
Journal Page Range
p. 659-666
ISSN
0301-0104
CODEN
CMPHC2

Optional Information

Copyright
Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.