Seminar by Xiantao Li

Speaker

Xiantao Li (Pennsylvania State University)

Title

Reduced-order modeling techniques in computational chemistry

Date

• October 17, 2023 16:00 CEST+0200 (Europe/Rome)

• October 17, 2023 10:00 EDT-0400 (US/Eastern)

• October 17, 2023 09:00 CDT-0500 (US/Central)

• October 17, 2023 07:00 PDT-0700 (US/Pacific)

Abstract

In modern computational chemistry, large-scale computations are often required to analyze electronic, atomistic, or molecular structures, each possessing a substantial number of degrees of freedom. To optimize computational efficiency, a streamlined model that tracks only representative degrees of freedom to simulate overall dynamics is preferred. For molecular models, the key is the accurate reproduction of both the marginal density and the time correlation function in these reduced-order models. On the other hand, electron dynamics typically emphasizes the use of reduced-order modeling to eliminate variables linked to the quantum bath. The challenge is to faithfully incorporate the influence of the bath, while still retain long-range interactions. This talk introduces subspace projection techniques to tackle these challenges and establishes a direct link with the Mori-Zwanzig framework.

Recording

Watch the recording on our YouTube channel.