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

Nana Komoto, Takeshi Yoshikawa, Yoshifumi Nishimura, Hiromi Nakai

研究成果: Article査読

13 被引用数 (Scopus)

抄録

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-TD-LCDFTB method was applied to 2,2′-bipyridine-3,3′-diol (BP(OH)2), which exhibits excited-state intramolecular proton transfer in polar solvents.

本文言語English
ページ(範囲)2369-2378
ページ数10
ジャーナルJournal of chemical theory and computation
16
4
DOI
出版ステータスPublished - 2020 4 14

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学

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