Authors
Hsin-Yu Ko, Marcos Calegari Andrade, Zachary Sparrow, Brian Ernst, Jalen Harris, Robert Distasio
Publication date
2022
Journal
APS March Meeting Abstracts
Volume
2022
Pages
B48. 002
Description
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in systems throughout chemistry, physics, and materials science. In particular, it has been demonstrated that dispersion-inclusive hybrid DFT can provide a semi-quantitative description of H 3 O+ and OH-transport in bulk aqueous solutions. However, the high computational cost associated with hybrid DFT limits its applicability when treating such large-scale and complex condensed-phase systems. To overcome this limitation, we have developed a highly accurate linear-scaling (order-N) approach for treating finite-gap (homogeneous and heterogeneous) systems without system-dependent parameters. Furthermore, we have implemented and devised a GPU-accelerated implementation …