Symposium:
Explicit density functional of the kinetic energy in computer simulations at
atomistic level.
The topics covered in this symposium include:
Approximating the kinetic energy as a functional of the electron density.
Computer simulations using methods relying on approximations to the kinetic energy functional.
Mathematical properties of the kinetic energy functional(s).
Techniques for numerical evaluation of the kinetic energy functional.
This symposium is a part of the 2005 International
Conference of Computational Methods in Sciences and Engineering to be held
in Loutraki, Korinthos, Greece, 21-26 October 2005.
For information concerning the conference venue (Hotel Poseidon in Lutraki), other symposia,
and the registration fee, consult the conference site.
If you wish to present a paper or poster in this symposium, please contact
the organizer, Tomasz A. Wesolowski
(Department of Physical Chemistry, University of Geneva, Switzerland), by
email.
Extended abstracts (up to 4 pages) to be published in a special issue of
Lecture Series on Computer and Computations Sciences
must be submitted before the new extended deadline of 10 October 2005.
Tentative list of talks:
J. Alonso (Valladolid, Spain)
Simulation of the melting of metallic clusters using orbital-free kinetic energy functionals
D. Garcia-Aldea and J.E. Alvarellos (Madrid, Spain)
A study of Kinetic Energy Density Functionals: a New Proposal
P. Cortona (Paris, France)
Density-functional-theory calculations without wave functions: the
structural properties of ionic solids
M. Dulak and T.A. Wesolowski (Geneva, Switzerland)
Adaptive grid technique for computer simulations of condensed matter using
orbital-free effective embedding potential.
J.M. Garcia-Lastra (Santander, Spain)
Study of Mn2+-dopped fluoroperovskites by means
of the Kohn-Sham Constrained Electron Density embedding formalism
E. Smargiassi (Trieste, Italy)
to be announced
B. Zhou and Y.A. Wang (Vancouver, Canada)
Recovering Band Structure and Orbital Information from Orbital-Free
Density Functional Theory
Further information about the program of the symposium will appear on this site.
Date of the symposium: 23 October 2005
Geneva, 16 September 2005