TY - JOUR
T1 - Development of an excited-state calculation method for large systems using dynamical polarizability
T2 - A divide-and-conquer approach at the time-dependent density functional level
AU - Nakai, Hiromi
AU - Yoshikawa, Takeshi
N1 - Funding Information:
The calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS).
Publisher Copyright:
© 2017 Author(s).
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/3/28
Y1 - 2017/3/28
N2 - In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.
AB - In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.
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U2 - 10.1063/1.4978952
DO - 10.1063/1.4978952
M3 - Article
C2 - 28388124
AN - SCOPUS:85016465093
SN - 0021-9606
VL - 146
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 12
M1 - 124123
ER -