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Large nonadiabatic quantum molecular dynamics simulations on parallel computers

✍ Scribed by Fuyuki Shimojo; Satoshi Ohmura; Weiwei Mou; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta

Book ID
119222350
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
719 KB
Volume
184
Category
Article
ISSN
0010-4655

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## Abstract A parallel algorithm is developed that allows efficient Langevin‐dynamics simulations of macromolecular coils, which is the usual structure of synthetic polymers in solution and in bulk. Contrary to usual so‐called spatial decomposition algorithms, we map the one‐dimensional topology of