Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

被引：19

作者：

Komoto, Nana ^{[1
]}

Yoshikawa, Takeshi ^{[1
]}

Ono, Junichi ^{[2
]}

Nishimura, Yoshifumi ^{[2
]}

Nakai, Hiromi ^{[1
,2
,3
]}

机构：

[1] Waseda Univ, Dept Chem & Biochem, Sch Adv Sci & Engn, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan

[2] Waseda Univ, Waseda Res Inst Sci & Engn, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan

[3] Kyoto Univ, ESICB, Kyoto 6158520, Japan

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2019年 / 15卷 / 03期

基金：

日本学术振兴会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CORRELATION-ENERGY; ION DIFFUSION; ABSORPTION; IMPLEMENTATION;

D O I：

10.1021/acs.jctc.8b01214

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1719 / 1727

页数：9

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