In a previous article [T. J. H. Hele and S. C. Althorpe, J. Chem. Phys. 138, 084108 (2013)], we showed that the t -> 0(+) limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the t -> 0(+) limit of a new type of quantum flux-side time-correlation function, in which the dividing surfaces are invariant to imaginary-time translation; in other words, that RPMD transition-state theory (RMPD-TST) is a t -> 0(+) quantum transition-state theory (QTST). Recently, Jang and Voth [J. Chem. Phys. 144, 084110 (2016)] rederived this quantum t -> 0(+) limit and claimed that it gives instead the centroid-density approximation. Here we show that the t -> 0(+) limit derived by Jang and Voth is in fact RPMD-TST. Published by AIP Publishing.
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Friedrich Alexander Univ Erlangen Nurnberg, Chair Theoret Chem, D-91058 Erlangen, Bavaria, GermanyFriedrich Alexander Univ Erlangen Nurnberg, Chair Theoret Chem, D-91058 Erlangen, Bavaria, Germany
机构:
Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
Zhao, Ruji
You, Peiwei
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Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
You, Peiwei
Meng, Sheng
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Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China
Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R ChinaChinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
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Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA
Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USAUniv Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA
机构:
Saitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, Japan
Sophia Univ, Fac Sci & Technol, Dept Mat & Life Sci, 7-1 Kioicho,Chiyoda Ku, Tokyo 1028554, JapanSaitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, Japan
Murakami, Tatsuhiro
Ogino, Kanon
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Saitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, JapanSaitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, Japan
Ogino, Kanon
Hashimoto, Yu
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Saitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, JapanSaitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, Japan
Hashimoto, Yu
Takayanagi, Toshiyuki
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Saitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, JapanSaitama Univ, Dept Chem, Shimo Okubo 255,Sakura Ku, Saitama, Saitama 3388570, Japan