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Thursday, June 27

The Coupled Cluster Formalism Across Spatial, Energy, and Time (to solution) Scales

Dr. Karol Kowalski, Pacific Northwest National Laboratory, Richland, WA
National Center for Computational Sciences Interview Presentation
9:00 AM — 10:00 AM, Research Office Building, Building 5700, Room L-202
Contact: Dr. Tjerk Straatsma (straatsmatp@ornl.gov), 865.241.5864

Abstract

Over the last few decades coupled cluster (CC) theory has evolved into a basic formalism for the description of correlation effects in a plethora of many-electron systems. This progress can be attributed to the development of new CC methods capable of providing highly-accurate description of the correlation effects and to the development of highly scalable CC codes capable of overcoming unfavorable numerical complexity of CC methods. In this talk we will discuss how the development of highly specialized parallel tools has advanced the field of high-precision CC calculations for large molecular systems. Selected examples will illustrate the progress in two areas of CC formulations: (1) excited-state equation-of-motion CC theories and (2) high-precision multi-reference CC methods for strongly correlated systems.

Dr. Karol Kowalski is Chief Scientist with the William R. Wiley Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory, Richland, WA.