Text Only Queen's U. Directory Contact: Queen's  |  Physics
 queensu.ca   physics.queensu.ca    


Home

............................................

  General Information

............................................
 
Contact Us

.....................................
 
Maps and Directions

.....................................
 
Colloquia and Talks

.....................................
 
Department News

.....................................
 
Employment

.....................................
 
Facilities

.....................................
 
IT Support

.....................................
 
About Queen's

.....................................
 
About Kingston

.....................................

Undergrad Studies

............................................

Graduate Studies

............................................

Research Groups

............................................

Faculty & Staff

............................................

Alumni & Friends

............................................

Visitors & Residents

............................................

Queen's Observatory

............................................

 
 Upcoming Talks        Past Talks        Calendar View

Condensed Matter Physics Seminar


Simulation of Liquid Metals

M.J.Stott
Dept.of Physics, Queen's University

Time
 
Wed. February 11, 2004     10:30 AM     Stirling 501

Abstract
 
Realistic simulation of liquids required large samples to minimize the effects of periodic boundary conditions, and long molecular dynamics runs if the dynamics is to be sampled realistically. If rigid pair potentials are used for the interaction between the atoms large samples and long runs are possible, but for liquid metals and alloys rearrangements of the electrons as the ions move is important and the interactions cannot be described by rigid pair potentials. The remedy is to calculate the electronic structure and energy for every new arrangement of the ions. Density functional theory in the form of the Kohn-Sham approach provides an way of doing this but the calculations are very lengthy and treatment of 50-100 atoms for a few picosec is all that is possible at present. The so-called orbital-free DFT approach based on pseudopotentials for describing the electron-ion interactions and an approximate electron kinetic energy functional is an order of magnitude more efficient and scales linearly with system size. I'll describe work done last year with David Gonzalez using this method to investigate structural and dynamical properties of some liquid metals and alloys, and microscopic properties of their surfaces.

List of upcoming talks and colloquia

Calendar for the current month



  Back to top
©2013 Department of Physics, Engineering Physics & Astronomy
Queen's University
Kingston, Ontario
K7L 3N6 Canada
Web Inquiries
webmaster@physics.queensu.ca
Departmental Inquiries
dept@physics.queensu.ca