Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance

Hsin-Yu Ko, Junteng Jia, Biswajit Santra +3

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 accu…