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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2369-2378
Number of pages10
JournalJournal of chemical theory and computation
Volume16
Issue number4
DOIs
Publication statusPublished - 2020 Apr 14

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method'. Together they form a unique fingerprint.

  • Cite this