Seminar by Mr. Valay Agarawal (University of Chicago) on "Accelerating multireference calculations with Graphics Processing Units".

06 Nov 2024
Seminar Room # 350, second floor annex

------------------------------------------------------------------------
Speaker: Mr. Valay Agarawal
University of Chicago

Title: "Accelerating multireference calculations with Graphics Processing Units".

Day and Date: Wednesday, November 06, 2024

Time: 4.00 PM.

Venue: Room no. 350, Chemistry Department Second floor, Annex
-------------------------------------------------------------------------------

Hosted by Prof. Rahul Maitra

Talk Title : "Accelerating multireference calculations with Graphics Processing Units".
Abstract
Transition metal systems appear ubiquitously in catalysis. Acceleratingcomputational discovery of such systems requires multiconfigurationalmethods that can accurately model the electronic structure quickly. In this talk, I will discuss our efforts to accelerate multireference calculations leveraging GPUs. We look at a specific multireference method called localized active space self consistent field, an approximation to complete active space self consistent field, but have been able to accelerate complete active space self consistent field methods as well. I will specifically focus on programming practices to make GPU programs fast and portable to different GPUs.