Q-Chem Webinar

Webinar 73 (2024 Wormit Award): PBC Development In Q-Chem

Presented by Adam Rettig on 2024-06-06

Adam obtained his B.A. from Cornell University in 2018, and his Ph.D. in Professor Martin Head-Gordon's group at UC Berkeley in 2023. He is currently a postdoc in Professor Joonho Lee's group at Harvard studying electron phonon coupling and developing the PBC library of Q-Chem.

Abstract

The study of periodic systems has historically been dominated by plane wave basis sets, but the use of atom-centered Gaussian type orbitals (GTOs) is becoming increasingly common in the current computational landscape. Q-Chem has a wealth of GTO-based features developed over multiple decades, and the development of Q-Chem's PBC package (QCPBC) has allowed the application of a core set of these features to periodic systems. In this webinar, I will highlight the recent advancements of QCPBC, including hybrid DFT speedup via density fitting and parallelization of core routines via MPI, as well as active development directions. I will also show several examples of QCPBC inputs to highlight the current functionality of the QCPBC package.