TY - JOUR
T1 - Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method
AU - Komoto, Nana
AU - Yoshikawa, Takeshi
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
N1 - Funding Information:
This work was supported in part by a Grant-in-Aid for Scientific Research (S) “KAKENHI Grant No. JP18H05264” from the Japan Society for the Promotion of Science (JSPS).
Publisher Copyright:
Copyright © 2020 American Chemical Society.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/4/14
Y1 - 2020/4/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85082422683&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85082422683&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.9b01268
DO - 10.1021/acs.jctc.9b01268
M3 - Article
C2 - 32074445
AN - SCOPUS:85082422683
SN - 1549-9618
VL - 16
SP - 2369
EP - 2378
JO - Journal of chemical theory and computation
JF - Journal of chemical theory and computation
IS - 4
ER -