Large-Scale Hybrid Density Functional Theory Based Ab Initio Molecular DynamicsSimulations of Ice Ih, II, and III Polymorphs Near the Triple Point

Jalen Harris, Cornell University

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Water is a very important substance for life and has been a central topic of research in Biology, Chemistry, and Physics. Despite a large body of literature centered around water, accurate Dispersion-inclusive hybrid DFT reduces the self-interaction error and a lack of long-range van der Waals interactions, providing a more accurate and reliable description of electronic structure than the commonly used GGA-DFT. However, hybrid DFT calculations on large-scale condensed phase systems are often limited by the high computational cost associated with the reciprocal-space evaluation of the exact-exchange interaction whose case scales cubically with system size.

Abstract Author(s): Jalen Harris, Hsin-Yu Ko, Robert A. DiStasio Jr.