Path Integral Molecular Dynamics: methods and applications

27 Oct 2010
Alejandro Perez Paz

Nuclear quantum effects play a significant role in many natural processes including enzyme catalysis, proton diffusion, and DNA stability. Path integral molecular dynamics (PIMD) is a computational technique that allows us to include these effects in ordinary molecular simulations [1,2]. PIMD is based on the path integral formulation of quantum mechanics developed by R. Feynman [3]. In addition, chemical processes are often characterized by rearrangement of bonds, which demands an explicit treatment of the electronic degrees of freedom.

This talk will introduce the PIMD technique and its fusion with standard electronic structure methods, such as Density Functional Theory (DFT) [4]. A brief explanation of the underlying theory and algorithms will be presented. Some salient applications of the PIMD technique will be given [5,6,7]. The computation of isotope transformations and free energy profiles of rare events within the PIMD methodology will be discussed [6]. This talk will culminate with a general overview of the field, discussing the future of path Integral simulations and the challenges to be overcome.


(1) M. Tuckerman; Statistical Mechanics: Theory and Molecular Simulation; Oxford Graduate Texts (2010)
(2) D. Marx, J. Hutter; NIC Series, Vol.1, 301-449, (2000)
(3) R. P. Feynman; Rev. Mod. Phys. 20, 367 (1948)
(4) R. Car, M. Parrinello; Phys. Rev. Lett. 55, 22, 2471 (1985)
(5) M. Tuckerman, D. Marx, M. Parrinello; Nature 417, 925 (2002)
(6) A. Perez, M. Tuckerman, H. Hjalmarson, A. Lilienfeld; J. Am. Chem. Soc. 132, 11510 (2010)
(7) A. Perez, M. Tuckerman, M. Mueser; J. Chem. Phys. 130, 184105 (2009)