[Colloquium] REMINDER: Seminar Announcement: A Perspective on the Role of High-Performance Computing in Atomistic Simulations and Chemical Compound Design

[Ninfa Mayorga]

Computation Institute Presentation

Speaker: O. Anatole von Lilienfeld, Argonne Leadership Computing Facility, Argonne National Laboratory
Date: December 1, 2011 (Thursday)
Time: 1:00 PM - 2:00 PM
Location: Argonne National Lab, TCS Building, Room 5172, Searle 240A, 5735 S. Ellis Avenue

A Perspective on the Role of High-Performance Computing in Atomistic Simulations and Chemical Compound Design

Abstract:
With the growing availability of ever more powerful computers (BG/Q will have ~0.8M 1.6GHz compute cores) and computational methods, such as linear scaling electronic structure codes, increasingly realistic modeling of materials can be accomplished at the atomistic level. These simulations have become relevant for entire communities including materials sciences, chemical physics, or biochemistry. In spite of all these advances significant scientific software challenges can be envisioned, such as (i) ergodicity, (ii) accuracy of potential energy surfaces, (iii) nuclear quantum effects, and (iv) materials design. Their future role in high-performance computing will be discussed in order to develop maths and computer science guidelines for an exa-scale future of atomistic simulations that will have strong implications for materials design efforts at Argonne, across the country, and around the world.


Information: This talk will be broadcast via the Access Grid at both locations - (Computation Institute) Searle/Room 240A and (Argonne) TCS Building 240/Room 5172