ELFT HÍRADÓ

[stirling andras <stirling AT chemres.hu>]

                           MEGHIVO

Az MTA Kemiai Kutatokozpont, Elmeleti Kemiai Osztaly
          altal szervezett szeminariumra:

                      Alessandro Laio
International School of Advanced Studies, Trieste

        "Computer simulation of rare events
in material science and computational chemistry"

Helye es ideje:
MTA Kemiai Kutatokozpont,
Bp. 1025 Pusztaszeri ut 59-67
IV. epulet, II. emelet, Nagytanacsterem.
2007. januar 15. hetfo, 14 ora.

Minden erdeklodot szivesen latunk.

Az elado honlapja: http://people.sissa.it/~laio/

Stirling Andras

Az eloadas kivonata:

The realistic simulation of complex reactions in
chemistry and condensed matter is one of the biggest
challenges in computational science.
We recently introduced a method that seems to provide
a manner to cope with the complexity of these systems [1­5],
greatly enhancing the possibility to observe rare events
in a short computational time.  In this approach the
finite temperature dynamics of one or more collective
variables  (Cvs) is  biased by a history-dependent
potential constructed as sum of Gaussians centered on
the trajectory of the CVs. After a transient period,
the free energy dependence on the CVs can be estimated
as the negative of the bias potential. We will
present some applications of the methodology to
chemical reactions and crystal structure prediction.

1 Laio A. and Parrinello M.,
Escaping free energy minima, Proc Natl. Acad. Sci. USA, 99,12562 (2002).
2 R. Martonak et al, Predicting crystal structures:
The Parrinello-Rahman method revisited, Phys. Rev.  Lett. 90, 75503 (2003).
3 M. Iannuzzi et al, Efficient exploration of reactive
potential energy surfaces using Car-Parrinello molecular dynamics,
Phys. Rev. Lett. 90, 238302 (2003).
4 C. Micheletti et al, Reconstructing the density of states
by history-dependent metadynamics, Phys. Rev. Lett. 92, 170601 (2004).
5 G. Bussi et al, Equilibrium free energies from
non-equilibrium metadynamics,  Phys. Rev. Lett. 96,  090601 (2006).