One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers.
REFERENCES
1.
T.
Hoshi
, S.
Yamamoto
, T.
Fujiwara
, T.
Sogabe
, S-L.
Zhang
, ‘An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
’, J. Phys. Condens. Matter
21
, 165502
(2012
).2.
T.
Hoshi
, Y.
Akiyama
, T.
Tanaka
and T.
Ohno
, ‘Ten-million-atom electronic structure calculations on the K computer with a massively parallel order-N theory
’, J. Phys. Soc. Jpn.
82
, 023710
(2013
).3.
T.
Hoshi
, K.
Yamazaki
and Y.
Akiyama
, ‘Novel Linear Algebraic Theory and One-Hundred-Million-Atom Electronic Structure Calculation on The K Computer
’, JPS Conf. Proc.
1
, 016004
(2014
).4.
T.
Hoshi
, T.
Sogabe
, T.
Miyata
, D.
Lee
, S-L.
Zhangd
, H.
Imachi
, Y.
Kawai
, Y.
Akiyama
, K.
Yamazaki
and S.
Yokoyama
, ‘Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer
’, PoS
202
, 065, 13
pp. (2014
).5.
H.
Imachi
, and T.
Hoshi
, ‘Hybrid numerical solvers for massively parallel eigenvalue computation and their benchmark with electronic structure calculation
’, J. Inf. Process.
24
, pp. 164
–172
(2016
).6.
S.
Nishino
, T.
Fujiwara
, H.
Yamasaki
, S.
Yamamoto
, T.
Hoshi
, ‘Electronic structure calculations and quantum molecular dynamics simulations of the ionic liquid PP13-TFSI
’, Solid State Ionics
225
, pp. 22
–25
(2012
).7.
S.
Nishino
, T.
Fujiwara
, H.
Yamasaki
, ‘Nanosecond quantum molecular dynamics simulations of the lithium superionic conductor Li4−xGe1−xPxS4
’, Phys. Rev. B
90
, 024303, 8
pp. (2014
)8.
F.
Ortmann
, F.
Bechstedt
, W. G.
Schmidt
, ‘Semiempirical van der Waals correction to the density functional description of solids and molecular structures
’, Phys. Rev. B
73
, 205101
(2006
).9.
J.
Terao
, A.
Wadahama
, A.
Matono
, T.
Tada
, S.
Watanabe
, S.
Seki
, T.
Fujihara
and Y.
Tsuji
, ‘Design principle for increasing charge mobility of π-conjugated polymers using regularly localized molecular orbitals
’, Nat. Commun.
4
, 1691
(2013
).
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