FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100268593> ?p ?o ?g. }

• W3100268593 endingPage "084108" @default.
• W3100268593 startingPage "084108" @default.
• W3100268593 abstract "Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero short-time (t->0+) limit, and thus yields a rigorous quantum generalization of classical transition-state theory (TST). In this Part I of two articles, we introduce the new time-correlation function, and derive its short-time limit. The new ingredient is a generalized Kubo transform which allows the flux and side dividing surfaces to be the same function of path-integral space. Choosing this common dividing surface to be a single point gives a short-time limit which is identical to an expression introduced on heuristic grounds by Wigner in 1932, but which does not give positive-definite quantum statistics, causing it to fail while still in the shallow-tunnelling regime. Choosing the dividing surface to be invariant to imaginary-time translation gives, uniquely, a short-time limit that gives the correct positive- definite quantum statistics at all temperatures, and which is identical to ring-polymer molecular dynamics (RPMD) TST. We find that the RPMD-TST rate is not a strict upper bound to the exact quantum rate, but a good approximation to one if real-time coherence effects are small. Part II will show that the RPMD-TST rate is equal to the exact quantum rate in the absence of recrossing." @default.
• W3100268593 created "2020-11-23" @default.
• W3100268593 creator A5013747717 @default.
• W3100268593 creator A5062978136 @default.
• W3100268593 date "2013-02-28" @default.
• W3100268593 modified "2023-09-30" @default.
• W3100268593 title "Derivation of a true (<i>t</i>→ 0₊) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory" @default.
• W3100268593 cites W1629285415 @default.
• W3100268593 cites W1642270060 @default.
• W3100268593 cites W1964882117 @default.
• W3100268593 cites W1965005651 @default.
• W3100268593 cites W1966702069 @default.
• W3100268593 cites W1967579835 @default.
• W3100268593 cites W1971314828 @default.
• W3100268593 cites W1973127667 @default.
• W3100268593 cites W1975165292 @default.
• W3100268593 cites W1975958179 @default.
• W3100268593 cites W1981694796 @default.
• W3100268593 cites W1983913871 @default.
• W3100268593 cites W1984135072 @default.
• W3100268593 cites W2003306135 @default.
• W3100268593 cites W2009114702 @default.
• W3100268593 cites W2009189790 @default.
• W3100268593 cites W2012163106 @default.
• W3100268593 cites W2017158178 @default.
• W3100268593 cites W2019525046 @default.
• W3100268593 cites W2022231452 @default.
• W3100268593 cites W2024841525 @default.
• W3100268593 cites W2025396755 @default.
• W3100268593 cites W2025514257 @default.
• W3100268593 cites W2027743806 @default.
• W3100268593 cites W2029225882 @default.
• W3100268593 cites W2032224966 @default.
• W3100268593 cites W2035647877 @default.
• W3100268593 cites W2043232900 @default.
• W3100268593 cites W2051402020 @default.
• W3100268593 cites W2054080339 @default.
• W3100268593 cites W2054813781 @default.
• W3100268593 cites W2063239581 @default.
• W3100268593 cites W2063851683 @default.
• W3100268593 cites W2065425385 @default.
• W3100268593 cites W2066246661 @default.
• W3100268593 cites W2069395328 @default.
• W3100268593 cites W2070192646 @default.
• W3100268593 cites W2073215338 @default.
• W3100268593 cites W2075929048 @default.
• W3100268593 cites W2078664343 @default.
• W3100268593 cites W2079708716 @default.
• W3100268593 cites W2082195628 @default.
• W3100268593 cites W2083268880 @default.
• W3100268593 cites W2085022730 @default.
• W3100268593 cites W2088236433 @default.
• W3100268593 cites W2093115355 @default.
• W3100268593 cites W2093166091 @default.
• W3100268593 cites W2094742025 @default.
• W3100268593 cites W2105533397 @default.
• W3100268593 cites W2112940941 @default.
• W3100268593 cites W2144870776 @default.
• W3100268593 cites W2165180793 @default.
• W3100268593 cites W2297346025 @default.
• W3100268593 cites W4205752129 @default.
• W3100268593 cites W4248395627 @default.
• W3100268593 cites W984882857 @default.
• W3100268593 doi "https://doi.org/10.1063/1.4792697" @default.
• W3100268593 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23464141" @default.
• W3100268593 hasPublicationYear "2013" @default.
• W3100268593 type Work @default.
• W3100268593 sameAs 3100268593 @default.
• W3100268593 citedByCount "99" @default.
• W3100268593 countsByYear W31002685932013 @default.
• W3100268593 countsByYear W31002685932014 @default.
• W3100268593 countsByYear W31002685932015 @default.
• W3100268593 countsByYear W31002685932016 @default.
• W3100268593 countsByYear W31002685932017 @default.
• W3100268593 countsByYear W31002685932018 @default.
• W3100268593 countsByYear W31002685932019 @default.
• W3100268593 countsByYear W31002685932020 @default.
• W3100268593 countsByYear W31002685932021 @default.
• W3100268593 countsByYear W31002685932022 @default.
• W3100268593 countsByYear W31002685932023 @default.
• W3100268593 crossrefType "journal-article" @default.
• W3100268593 hasAuthorship W3100268593A5013747717 @default.
• W3100268593 hasAuthorship W3100268593A5062978136 @default.
• W3100268593 hasBestOaLocation W31002685932 @default.
• W3100268593 hasConcept C121332964 @default.
• W3100268593 hasConcept C121864883 @default.
• W3100268593 hasConcept C148898269 @default.
• W3100268593 hasConcept C15184713 @default.
• W3100268593 hasConcept C154018700 @default.
• W3100268593 hasConcept C2781181686 @default.
• W3100268593 hasConcept C33923547 @default.
• W3100268593 hasConcept C34829970 @default.
• W3100268593 hasConcept C53702628 @default.
• W3100268593 hasConcept C57476982 @default.
• W3100268593 hasConcept C62520636 @default.
• W3100268593 hasConcept C84114770 @default.
• W3100268593 hasConcept C93391505 @default.
• W3100268593 hasConceptScore W3100268593C121332964 @default.

• next