Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

摘要

In this study, divide-and-conquer (DC) based density-functional tight-binding (DFTB) and time-dependent density-functional tight-binding (TD-DFTB) methods were developed using long-range correction (LC), which resolved the underestimation of energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital. We implemented the LC term by the entrywise product for the effective utilization of the math kernel library. Test calculations of formaldehyde in explicit water molecules demonstrate the efficiency of the developed method. Furthermore, the DC-TDLCDFTB method was applied to 2,2'-bipyridine-3,3'-diol (BP-(OH)(2)), which exhibits excited-state intramolecular proton transfer in polar solvents.