2024 Wormit Award (Adam Rettig): PBC Development In Q-Chem

Q-Chem is pleased to present the 2024 Wormit Award winner, Adam Rettig! This award webinar was held on Thursday, June 6, 2024.

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.