Professor Peter Ortoleva
Chemistry
Indiana University
Bloomington, IN

Monday, October 11, 2010
3:00 pm (CT)
3269 Beckman Institute

Abstract

Systems from viruses to graphene nanoribbons evolve via the coupling of processes across scales in space and time. Their multiscale character presents a challenge to traditional computational approaches. We present theoretical and computational methods for understanding these systems and simulating them. The theory starts with the basic N- particle formulation (i.e., the Schrödinger or classical Liouville equation) and yields equations for the evolution of order parameters characterizing nanoscale dynamics. In the classical case the result is a Smoluchowski or Fokker-Plank equations and algorithms for computing all factors in them. SimNanoWorld™ is demonstrated for viruses and RNA, and in applications in computer-aided vaccine design. In the quantum case, coarse-grained wave equations are obtained. The classical formalism has been implemented as SimNanoWorld™ that enables atomic-scale resolved simulation over long times without the need for calibration. Coarse-grained wave equations are obtained which describe the long space-time dynamics of quasi-particles with modified masses and interactions, or collective modes with bosonic character. Prospects for efficient quantum many-particle simulations are discussed.