Volume 11 Issue 11
Markov State Models for Rare Events in Molecular Dynamics
Marco Sarich,Ralf Banisch,Carsten Hartmann andChristof Schütte
Department of Physics, Università di Roma “La Sapienza”, Roma 00185, Italy
Abstract
Explicit or implicit expressions of potential energy surfaces (PES) represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper provides an outline of the major approaches currently used to approximate and represent PESs and contains a brief discussion of what still needs to be achieved. The paper also analyses the relative role of empirical and ab initio methods, which represents a crucial issue affecting the future of modeling in chemical physics and materials science.Keywords: atomistic modeling; bond-order potentials; ab initio methods