Eur. Phys. J. B (2012) 85: 97
https://doi.org/10.1140/epjb/e2012-20366-2

Colloquium

Theory and methods for rare events

¹ Dipartimento di Fisica and CNISM, Università La Sapienza, P.le A. Moro 2, 00185 Rome, Italy
² School of Physics, Room 302 EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland
³ CASPUR, Consorzio per le Applicazioni del Supercalcolo Per Università e Ricerca, via dei Tizii 6, 00185 Roma, Italy
⁴ School of Physics, Room 302B EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland

^a e-mail: sara.bonella@roma1.infn.it
^b e-mail: s.meloni@caspur.it

Received: 13 May 2011
Received in final form: 24 January 2012
Published online: 21 March 2012

Abstract

This paper reviews the transition path theory (TPT) for activated events and summarizes a set of methods and algorithms to compute all relevant quantities of this theory: free energy, rate and mechanism of the event. We provide a set of examples to illustrate the applicability of the methods to problems in chemistry, biophysics and material science.