CS Forum: David P. Landau, The University of Georgia

CS department's public guest lecture on 'Complexity and Optimization: Physical Science Meets Biological Science Via Computer Simulations'. The lecture is open to everyone free-of-charge.

David P. Landau
Center for Simulational Physics
The University of Georgia, USA

Host: Prof. Kimmo Kaski
Time: 14:15 (coffee at 14:00)
Venue: T3, CS building

Complexity and Optimization: Physical Science Meets Biological Science Via Computer Simulations

Abstract

Complexity is everywhere in nature, and it often manifests itself in the existence of a rough free energy landscape that is extraordinarily difficult to investigate.  Other problems have no free energy but can be mapped onto complex free energy landscapes.  Ground state searches correspond to optimization problems, but often knowledge of the thermodynamic behavior at different temperatures is also desired.  Computer simulations have become the method of choice for studying a wide variety of systems, but traditional algorithms fail when the free energy has multiple minima and maxima that are widely separated in phase space.  We will introduce a generic, parallel Replica Exchange Wang-Landau Monte Carlo sampling method^[1] that is naturally suited for implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework involving densities of states that are determined iteratively for overlapping windows in energy space, each via traditional Wang-Landau sampling.  The framework is valid for models of soft and hard condensed matter, including systems of biological interest.  The significant scalability, performance advantages, and general applicability of the method are demonstrated using thousands of computing cores for several quite different models of interacting particles.  Systems studied include those possessing discrete as well as those with continuous degrees of freedom, including those with complex free energy landscapes and topological constraints.

[1] T. Vogel, Y. W. Li, T. Wüst, and D. P. Landau, Phys. Rev. Lett. 110, 210603 (2013); Phys. Rev. E 90, 023302 (2014).

Bio

David P. Landau is Distinguished Research Professor of Physics and Director of the Center for Simulational Physics at the University of Georgia.  He has over 400 research publications involving the development and use of diverse Monte Carlo, spin dynamics, and molecular dynamics methods to study the statics and dynamics of phase transitions.  For this work he was given the Aneesur Rahman Prize for Computational Physics by the American Physical Society (APS).  He has co-authored a widely used textbook on Monte Carlo methods published by Cambridge University Press, and 1987 he created a Workshop Series in Simulational Physics that still continues.  For his many outreach activities he received the Nicholson Medal for Human Outreach from the APS.  He served as Chair of the Division of Computational Physics (DCOMP) of the APS and was Chair of the IUPAP International Conference on Computational Physics CCP1999.  He was also Divisional Councillor for DCOMP and served on the APS Governing Council.  He has been named a Fellow of the American Physical Society, the Senior Guangbiao Distinguished Professor at Zhejiang U. in China, Adjunct Professor at Aalto U. in Finland, and MAINZ Visiting Professor in Germany.  He is a Corresponding Member of the Brazilian Academy of Sciences and received a Doctor Honoris Causa from Universidade Federal de Minas Gerais in Belo Horizonte, Brazil.  He is currently Vice-Chair of the IUPAP C20 Commission on Computational Physics.  Dr. Landau received his Ph.D. in physics from Yale University in 1967.