TY - JOUR
T1 - Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
AU - Komoto, Nana
AU - Yoshikawa, Takeshi
AU - Ono, Junichi
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
N1 - Funding Information:
*E-mail: nakai@waseda.jp. Fax: +81-3-3205-2504. URL: http://www.chem.waseda.ac.jp/nakai/. ORCID Hiromi Nakai: 0000-0001-5646-2931 Funding This work was supported in part by a Grant-in-Aid for Scientific Research (S) “KAKENHI Grant Number 18H05264” from the Japan Society for the Promotion of Science (JSPS). Also, this study was partially supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, as “Priority Issue on Post-K computer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use) and as “Elements Strategy Initiative for Catalysts & Batteries (ESICB)”. Notes The authors declare no competing financial interest.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/3/12
Y1 - 2019/3/12
N2 - In this study, the divide-and-conquer (DC) method was extended to time-dependent density functional tight-binding (TDDFTB) theory to enable excited-state calculations of large systems and is denoted by DC-TDDFTB. The efficient diagonalization algorithms of TDDFTB and DC-TDDFTB methods were implemented into our in-house program. Test calculations of polyethylene aldehyde and p-coumaric acid, a pigment in photoactive yellow protein, in water demonstrate the high accuracy and efficiency of the developed DC-TDDFTB method. Furthermore, the (TD)DFTB metadynamics simulations of acridinium in the ground and excited states give reasonable pK a values compared with the corresponding experimental values.
AB - In this study, the divide-and-conquer (DC) method was extended to time-dependent density functional tight-binding (TDDFTB) theory to enable excited-state calculations of large systems and is denoted by DC-TDDFTB. The efficient diagonalization algorithms of TDDFTB and DC-TDDFTB methods were implemented into our in-house program. Test calculations of polyethylene aldehyde and p-coumaric acid, a pigment in photoactive yellow protein, in water demonstrate the high accuracy and efficiency of the developed DC-TDDFTB method. Furthermore, the (TD)DFTB metadynamics simulations of acridinium in the ground and excited states give reasonable pK a values compared with the corresponding experimental values.
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U2 - 10.1021/acs.jctc.8b01214
DO - 10.1021/acs.jctc.8b01214
M3 - Article
C2 - 30673283
AN - SCOPUS:85061541816
SN - 1549-9618
VL - 15
SP - 1719
EP - 1727
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 3
ER -