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[Fizinfo] Michele Parrinello eloadasa


Chronological Thread 
  • From: stirling andras <stirling AT chemres.hu>
  • To: fizinfo AT lists.kfki.hu
  • Subject: [Fizinfo] Michele Parrinello eloadasa
  • Date: Wed, 30 May 2007 13:28:00 +0200
  • List-archive: <http://sunserv.kfki.hu/pipermail/fizinfo>
  • List-id: "ELFT H&#205;RAD&#211;" <fizinfo.lists.kfki.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




  • [Fizinfo] Michele Parrinello eloadasa, stirling andras, 05/30/2007

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