TY - JOUR
T1 - GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding
AU - Yoshikawa, Takeshi
AU - Komoto, Nana
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the presented calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This work was supported in part by a Grant-in-Aid for Scientific Research (S) ?KAKENHI Grant Number JP18H05264? from the Japan Society for the Promotion of Science (JSPS).
Publisher Copyright:
© 2019 Wiley Periodicals, Inc.
PY - 2019/12/5
Y1 - 2019/12/5
N2 - The present study implemented the divide-and-conquer time-dependent density-functional tight-binding (DC-TDDFTB) code on a graphical processing unit (GPU). The DC method, which is a linear-scaling scheme, divides a total system into several fragments. By separately solving local equations in individual fragments, the DC method could reduce slow central processing unit (CPU)-GPU memory access, as well as computational cost, and avoid shortfalls of GPU memory. Numerical applications confirmed that the present code on GPU significantly accelerated the TDDFTB calculations, while maintaining accuracy. Furthermore, the DC-TDDFTB simulation of 2-acetylindan-1,3-dione displays excited-state intramolecular proton transfer and provides reasonable absorption and fluorescence energies with the corresponding experimental values.
AB - The present study implemented the divide-and-conquer time-dependent density-functional tight-binding (DC-TDDFTB) code on a graphical processing unit (GPU). The DC method, which is a linear-scaling scheme, divides a total system into several fragments. By separately solving local equations in individual fragments, the DC method could reduce slow central processing unit (CPU)-GPU memory access, as well as computational cost, and avoid shortfalls of GPU memory. Numerical applications confirmed that the present code on GPU significantly accelerated the TDDFTB calculations, while maintaining accuracy. Furthermore, the DC-TDDFTB simulation of 2-acetylindan-1,3-dione displays excited-state intramolecular proton transfer and provides reasonable absorption and fluorescence energies with the corresponding experimental values.
KW - divide-and-conquer method
KW - excited-state theory
KW - graphical processor unit
KW - linear scaling
KW - time-dependent density-functional tight-binding method
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U2 - 10.1002/jcc.26053
DO - 10.1002/jcc.26053
M3 - Article
C2 - 31441083
AN - SCOPUS:85071013763
SN - 0192-8651
VL - 40
SP - 2778
EP - 2786
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 31
ER -