Cart (Loading....) | Create Account
Close category search window

Multiscale Simulations of Quantum Structures

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

3 Author(s)
Bernholc, J. ; University, Raleigh, NC ; Lu, W. ; Nardelli, M.B.

Recent advances in theoretical methods and parallel supercomputing allow for reliable ab initio simulations of the properties of complex materials. We describe two current applications: (i) electron transport properties of a Si/organic-molecule/Si junction and (ii) polar properties of polyvinylidene fluoride (PVDF) and its copolymers. For the molecular junction, our results provide a qualitative picture and quantitative understanding of the mechanism leading to negative differential resistance for a large class of small molecules. For ferroelectric polymers, the calculations show that their polarization described by cooperative, quantum-mechanical interactions between polymer chains, which cannot be viewed as a superposition of rigid dipoles. Nevertheless, the ab initio results lead to a simple parameterization of polarization in each monomer unit as a function of copolymer concentration.

Published in:

Users Group Conference, 2005

Date of Conference:


Need Help?

IEEE Advancing Technology for Humanity About IEEE Xplore | Contact | Help | Terms of Use | Nondiscrimination Policy | Site Map | Privacy & Opting Out of Cookies

A not-for-profit organization, IEEE is the world's largest professional association for the advancement of technology.
© Copyright 2014 IEEE - All rights reserved. Use of this web site signifies your agreement to the terms and conditions.