CDI-Type II Beyond Kohn-Sham Density Functional Theory In Time-Dependent Dynamics

University Of Washington, Seattle WA

Investigators

Abstract

Kohn-Sham density functional theory (DFT) provides a universal theory of the properties of condensed matter. This theory, for which W. Kohn received the 1998 Nobel Prize, has revolutionized practical calculations. Nevertheless, the theory is based on an average, non-interacting description, and ultimately fails at long time scales. Thus one of the challenges of modern theoretical physics is to develop methods that go beyond this average picture. A practical solution would be transformative. Our multi-disciplinary project addresses this challenge by exploiting real-time approaches. Specifically we will use a combination of real-time DFT and explicit treatments of additional degrees of freedom such as collective coordinates and atomic positions, which are appropriate for problems in materials science and nuclear physics. Such dynamic approaches naturally mix configurations, and provide a common framework for treating long-time behavior in various applications. Though the above extensions are currently computationally demanding, they are likely feasible with expected increases in computer power, together with theoretical and algorithmic advances made possible by the CDI. The broader impacts of a successful methodology are of considerable theoretical and practical importance. For example, going beyond Kohn-Sham DFT could likely enable new discoveries ranging from nuclear structure and reactions to technology including electronics, photonics, and catalysis. In addition, the focus on computational techniques will bring advanced computer science methods, computer codes, and high performance computational methods into theoretical physics and materials science, and will help train a new generation of scientists.