Accelerating configuration interaction calculations for nuclear structure

Authors:
Philip Sternberg;Esmond G. Ng;Chao Yang;Pieter Maris;James P. Vary;Masha Sosonkina;Hung Viet Le
Affiliations:
Lawrence Berkeley National Laboratory, Berkeley, CA;Lawrence Berkeley National Laboratory, Berkeley, CA;Lawrence Berkeley National Laboratory, Berkeley, CA;Iowa State University, Ames, IA;Iowa State University, Ames, IA;Iowa State University, Ames, IA;Iowa State University, Ames, IA
Venue:
Proceedings of the 2008 ACM/IEEE conference on Supercomputing
Year:
2008

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Abstract

One of the emerging computational approaches in nuclear physics is the configuration interaction (CI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art CI code MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions.