ELFT HÍRADÓ

[stirling andras <stirling AT chemres.hu>]

                           MEGHIVO

Az MTA Kemiai Kutatokozpont, Elmeleti Kemiai Osztaly
        es az MTA Elmeleti Kemiai Munkabizottsag
                     altal szervezett eloadasra:

Az ülés helye: MTA Kémiai Kutatóközpont, IV. épület Tanácsterem 
Az ülés ideje: 2007. június 1.  (péntek) 10 óra
Az ülés programja: 

Prof. Michele Parrinello
Computational Science, Department of Chemistry and Applied Biosciences, 
ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano,
Switzerland

Second generation Car-Parrinello method
 
Abstract
We present a new method for performing molecular dynamics simulations in
which the forces are evaluated on the fly from electronic structure
calculations. The method successfully unifies Car-Parrinello and
Born-Oppenheimer approaches leading to a gain in computational
efficiency of one to two orders of magnitudes depending on the system.
High accuracy is maintained throughout irrespective of system size and
band gap. A number of applications will also be presented.
 
Minden erdeklodot szeretettel latunk.

Tisztelettel,

Stirling Andras