Q-Chem Webinar 34

BrianQC 0.8 GPU Module for Q-Chem 5

István Ladjánszki
Presented by István Ladjánszki on

István Ladjánszki currently works for StreamNovation Ltd. in the field of high speed GPU implementation of quantum chemistry related calculations. He received his degree in theoretical physics from the Budapest University of Technology and Economics (BUTE) in 2011. His thesis on Reduced scaling Hartree-Fock calculations using tensor decomposition and neural network was awarded first prize on the National Scientific Students’ Associations Conference. From 2010 to 2013, he worked at BUTE as an associate researcher on the MRCC quantum chemistry program package. He has experience in the implementation of quantum chemistry related integral and Hartree-Fock level approximation codes as well as machine learning methods.


Abstract

Calculating two electron integrals (ERIs) over gaussian basis functions (GTOs) is a key task in many quantum chemical calculations, including Hartree-Fock, DFT, and Coupled Cluster. Utilizing the enormous power of graphical processing units (GPUs) would be highly beneficial for calculating ERIs and performing other computational tasks. In this presentation, we introduce the BrianQC GPU module for Q-Chem, which is capable of calculating ERIs involving basis functions with up to g angular momentum. Besides the ERI calculations, BrianQC can be used to perform other calculations for frequently used quantum chemical algorithms on GPUs as well. We introduce the main techniques behind our module, we present some benchmark results and discuss upcoming features to be included in BrianQC 1.0.