BAGEL: New-generation parallel quantum chemistry program

Event Sponsor: 
Mathematics and Computer Science Division Seminar
Start Date: 
Apr 5 2016 - 1:00pm
Building/Room: 
Building 240/Room 1406-1407
Location: 
Argonne National Laboratory
Speaker(s): 
Toru Shiozaki
Speaker(s) Title: 
Northwestern University
Host: 
Pavan Balaji

I will discuss the development of the quantum chemical package, BAGEL. It is a newly designed program for parallel hardware and implements various unique methods for chemical applications with strong correlation, special relativity for heavy elements, and/or electronic excited states. Part of the code are based on a new equation/code generator SMITH3. In this talk, I will present the general design of BAGEL, recent adaption of MPI3 RMA, challenges in parallel scheduling, and possible future extensions.

BAGEL: https://github.com/nubakery/bagel
SMITH3: https://github.com/nubakery/smith3

Bio:
Prof. Shiozaki is a quantum chemist, and his research interests center around multireference and relativistic electron correlation theories for sizable molecules. Development of such methods would lead to prediction of properties of strongly correlated molecules (e.g., transition metal complexes and f-element complexes). He is a principal author of the BAGEL package, which is a highly efficient quantum chemistry package newly designed for parallel hardware.

He obtained Ph.D. (2010) from the University of Tokyo, while working at University of Florida with Prof. So Hirata. He then spent two years as a postdoctoral fellow at Universität Stuttgart, before he was appointed Assistant Professor of Chemistry at Northwestern University (2012-present). Shiozaki has been a recipient of Japan Society for the Promotion of Science Fellowship (2008-2012), National Science Foundation CAREER Award (2014), Air Force Office of Scientific Research Young Investigator Award (2014), and Alfred P. Sloan Research Fellowship (2015).