{"@context":["https://w3id.org/fdo/context/v1",{"schema":"https://schema.org/","prov":"http://www.w3.org/ns/prov#","fdo":"https://w3id.org/fdo/vocabulary/"}],"@id":"https://fdo.portal.mardi4nfdi.de/fdo/Q1108745","@type":"DigitalObject","kernel":{"@id":"https://fdo.portal.mardi4nfdi.de/fdo/Q1108745","digitalObjectType":"https://schema.org/ScholarlyArticle","primaryIdentifier":"mardi:Q1108745","kernelVersion":"v1","immutable":true,"modified":"2026-01-06T18:35:54Z"},"profile":{"@context":"https://schema.org","@type":"ScholarlyArticle","@id":"https://portal.mardi4nfdi.de/entity/Q1108745","name":"A new variable step method for the numerical integration of the one- dimensional Schrödinger equation","headline":"A new variable step method for the numerical integration of the one- dimensional Schrödinger equation","description":"scientific article; zbMATH DE number 4068200","url":"https://portal.mardi4nfdi.de/entity/Q1108745","datePublished":"1988-00-00","author":[{"@id":"https://portal.mardi4nfdi.de/entity/Q583855"},{"@id":"https://portal.mardi4nfdi.de/entity/Q583856"}],"publisher":[{"@id":"https://portal.mardi4nfdi.de/entity/Q164235"}],"identifier":{"@type":"PropertyValue","propertyID":"doi","value":"10.1016/0021-9991(88)90180-5","url":"https://doi.org/10.1016/0021-9991(88)90180-5"},"sameAs":["https://doi.org/10.1016/0021-9991(88)90180-5"],"comment":"A new variable step method is presented for the numerical integration of the one-dimensional Schrödinger equation of the form  \\[  y''(r)=(U(r)- E)y(r)=f(r)y(r)  \\]  with the boundary condition \\(y(0)=0\\), \\(\\lim_{r\\to \\infty}y(r)=0\\) and the continuity condition for y(r) and y'(r) at any arbitrary point \\(r_ 0\\), \\(0<r_ 0<+\\infty\\), where U(r) is a given potential function, r is the internuclear distance. The authors were inspired by the work of \\textit{A. D. Raptis} and \\textit{J. R. Cash} [Comput. Phys. Commun. 36, 113-119 (1985; Zbl 0578.65086)]. This variable step method makes use of the ``canonical functions'' approach. At each interval, an estimate of the step-size h is determined in order to obtain the desired local accuracy. For the practical case of a given potential function with polynomial function with polynomial interpolations, the step-size h is directly given by a simple formula. The method is applied to the Morse potential function and numerical examples are presented.","citation":[{"@id":"https://portal.mardi4nfdi.de/entity/Q5734759"},{"@id":"https://portal.mardi4nfdi.de/entity/Q3231529"},{"@id":"https://portal.mardi4nfdi.de/entity/Q1066627"},{"@id":"https://portal.mardi4nfdi.de/entity/Q5786415"},{"@id":"https://portal.mardi4nfdi.de/entity/Q1067760"}]},"provenance":{"prov:generatedAtTime":"2026-01-06T18:35:54Z","prov:wasAttributedTo":"MaRDI Knowledge Graph"}}