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Title: Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size

A highly efficient program of massively parallel calculations for electron dynamics has been developed in an effort to apply the method to optical response of nanostructures of more than ten-nanometers in size. The approach is based on time-dependent density functional theory calculations in real-time and real-space. The computational code is implemented by using simple algorithms with a finite-difference method in space derivative and Taylor expansion in time-propagation. Since the computational program is free from the algorithms of eigenvalue problems and fast-Fourier-transformation, which are usually implemented in conventional quantum chemistry or band structure calculations, it is highly suitable for massively parallel calculations. Benchmark calculations using the K computer at RIKEN demonstrate that the parallel efficiency of the program is very high on more than 60‚ÄČ000 CPU cores. The method is applied to optical response of arrays of C{sub 60} orderly nanostructures of more than 10 nm in size. The computed absorption spectrum is in good agreement with the experimental observation.
Authors:
; ;  [1] ; ;  [2]
  1. Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585 (Japan)
  2. Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577 (Japan)
Publication Date:
OSTI Identifier:
22314864
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 265; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; ALGORITHMS; BENCHMARKS; DENSITY FUNCTIONAL METHOD; EIGENVALUES; ELECTRONS; FINITE DIFFERENCE METHOD; FOURIER TRANSFORMATION; FULLERENES; NANOSTRUCTURES; SPACE; TIME DEPENDENCE