FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015650107> ?p ?o ?g. }

• W2015650107 endingPage "7313" @default.
• W2015650107 startingPage "7297" @default.
• W2015650107 abstract "In this paper we study numerical methods for calculating thermal rate coefficients using flux correlation functions, with the goal of determining optimal methods for producing values with a specified accuracy. In all cases we employ grid based methods for solving the time-dependent Schrödinger equation in one mathematical dimension for a simple barrier potential function. The solutions are used to determine the propagator matrix elements needed to evaluate the flux correlation functions. Within this framework, we examine (1) several time-dependent methods for propagating the wave packets, (2) several procedures for evaluating the action of the Hamiltonian on the wave function, (3) the choice of complex time contours for evaluating the rate coefficient expression, (4) alternatives for estimating the initial short-time evolution of the wave packet (which starts as a δ function), (5) quadrature methods for evaluating the spatial and time integrals appearing in the flux correlation function, and (6) special numerical strategies which can dramatically improve the accuracy of the calculation, particularly at low temperatures. We find that several methods yield rate coefficients accurate to 1% or 0.1% using about the same computational effort. These include (a) split-operator time propagators combined with fast-Fourier-transform evaluations of the wave-function derivatives, and (b) the Chebyshev time propagator combined with either an eleventh-order finite-difference or fifth-order spline evaluation of the wave-function derivatives. These finite-difference and spline methods can also be used competitively with the split-operator approach provided that a Crank–Nicholson approximation is utilized in evaluating the action of the kinetic-energy propagator. It was also found that inaccuracies in estimating the initial short-time behavior of the wave function could limit the effectiveness of the more accurate methods. A multigrid approach based on the split-operator/Fourier transform method is developed for treating this, and provides results with sufficient accuracy. However, for some choices of grid parameters this initialization process determines the overall computational efficiency of the calculation, independent of the numerical efficiency of methods used after the initialization." @default.
• W2015650107 created "2016-06-24" @default.
• W2015650107 creator A5036545875 @default.
• W2015650107 creator A5064735594 @default.
• W2015650107 date "1992-11-15" @default.
• W2015650107 modified "2023-10-06" @default.
• W2015650107 title "Time-dependent methods for calculating thermal rate coefficients using flux correlation functions" @default.
• W2015650107 cites W1966702069 @default.
• W2015650107 cites W1967083140 @default.
• W2015650107 cites W1969671099 @default.
• W2015650107 cites W1972418339 @default.
• W2015650107 cites W1973626243 @default.
• W2015650107 cites W1976671093 @default.
• W2015650107 cites W1981253942 @default.
• W2015650107 cites W1986219311 @default.
• W2015650107 cites W1988370244 @default.
• W2015650107 cites W1989119544 @default.
• W2015650107 cites W1996405258 @default.
• W2015650107 cites W2005315955 @default.
• W2015650107 cites W2014032943 @default.
• W2015650107 cites W2014281927 @default.
• W2015650107 cites W2014786611 @default.
• W2015650107 cites W2015593204 @default.
• W2015650107 cites W2015659061 @default.
• W2015650107 cites W2020017746 @default.
• W2015650107 cites W2024652066 @default.
• W2015650107 cites W2027162983 @default.
• W2015650107 cites W2032222091 @default.
• W2015650107 cites W2033336421 @default.
• W2015650107 cites W2035196826 @default.
• W2015650107 cites W2041459014 @default.
• W2015650107 cites W2042536953 @default.
• W2015650107 cites W2042585738 @default.
• W2015650107 cites W2050299091 @default.
• W2015650107 cites W2051759969 @default.
• W2015650107 cites W2056026825 @default.
• W2015650107 cites W2064668879 @default.
• W2015650107 cites W2064759498 @default.
• W2015650107 cites W2075929048 @default.
• W2015650107 cites W2080197429 @default.
• W2015650107 cites W2088379309 @default.
• W2015650107 cites W2091496092 @default.
• W2015650107 cites W2117686912 @default.
• W2015650107 cites W2130276484 @default.
• W2015650107 cites W2157831252 @default.
• W2015650107 cites W2158569850 @default.
• W2015650107 cites W2165180793 @default.
• W2015650107 doi "https://doi.org/10.1063/1.463502" @default.
• W2015650107 hasPublicationYear "1992" @default.
• W2015650107 type Work @default.
• W2015650107 sameAs 2015650107 @default.
• W2015650107 citedByCount "23" @default.
• W2015650107 countsByYear W20156501072015 @default.
• W2015650107 countsByYear W20156501072016 @default.
• W2015650107 countsByYear W20156501072018 @default.
• W2015650107 crossrefType "journal-article" @default.
• W2015650107 hasAuthorship W2015650107A5036545875 @default.
• W2015650107 hasAuthorship W2015650107A5064735594 @default.
• W2015650107 hasConcept C102519508 @default.
• W2015650107 hasConcept C104317684 @default.
• W2015650107 hasConcept C104416048 @default.
• W2015650107 hasConcept C106978608 @default.
• W2015650107 hasConcept C121332964 @default.
• W2015650107 hasConcept C134306372 @default.
• W2015650107 hasConcept C158448853 @default.
• W2015650107 hasConcept C17020691 @default.
• W2015650107 hasConcept C185592680 @default.
• W2015650107 hasConcept C28826006 @default.
• W2015650107 hasConcept C33923547 @default.
• W2015650107 hasConcept C37914503 @default.
• W2015650107 hasConcept C55493867 @default.
• W2015650107 hasConcept C62520636 @default.
• W2015650107 hasConcept C86339819 @default.
• W2015650107 hasConceptScore W2015650107C102519508 @default.
• W2015650107 hasConceptScore W2015650107C104317684 @default.
• W2015650107 hasConceptScore W2015650107C104416048 @default.
• W2015650107 hasConceptScore W2015650107C106978608 @default.
• W2015650107 hasConceptScore W2015650107C121332964 @default.
• W2015650107 hasConceptScore W2015650107C134306372 @default.
• W2015650107 hasConceptScore W2015650107C158448853 @default.
• W2015650107 hasConceptScore W2015650107C17020691 @default.
• W2015650107 hasConceptScore W2015650107C185592680 @default.
• W2015650107 hasConceptScore W2015650107C28826006 @default.
• W2015650107 hasConceptScore W2015650107C33923547 @default.
• W2015650107 hasConceptScore W2015650107C37914503 @default.
• W2015650107 hasConceptScore W2015650107C55493867 @default.
• W2015650107 hasConceptScore W2015650107C62520636 @default.
• W2015650107 hasConceptScore W2015650107C86339819 @default.
• W2015650107 hasIssue "10" @default.
• W2015650107 hasLocation W20156501071 @default.
• W2015650107 hasOpenAccess W2015650107 @default.
• W2015650107 hasPrimaryLocation W20156501071 @default.
• W2015650107 hasRelatedWork W1964660066 @default.
• W2015650107 hasRelatedWork W1966615043 @default.
• W2015650107 hasRelatedWork W1969072112 @default.
• W2015650107 hasRelatedWork W2022205394 @default.
• W2015650107 hasRelatedWork W2067782867 @default.
• W2015650107 hasRelatedWork W2129926645 @default.

• next