Matches in SemOpenAlex for { <https://semopenalex.org/work/W2783300611> ?p ?o ?g. }
- W2783300611 abstract "Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H3BNH3 molecule dissociates to form H2. Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature." @default.
- W2783300611 created "2018-01-26" @default.
- W2783300611 creator A5034826984 @default.
- W2783300611 creator A5050261352 @default.
- W2783300611 creator A5051422609 @default.
- W2783300611 date "2018-01-09" @default.
- W2783300611 modified "2023-10-01" @default.
- W2783300611 title "Efficient evaluation of atom tunneling combined with electronic structure calculations" @default.
- W2783300611 cites W1572123106 @default.
- W2783300611 cites W1629285415 @default.
- W2783300611 cites W1809996273 @default.
- W2783300611 cites W1970127494 @default.
- W2783300611 cites W1971314828 @default.
- W2783300611 cites W1978272007 @default.
- W2783300611 cites W1979348555 @default.
- W2783300611 cites W1981694796 @default.
- W2783300611 cites W1982428640 @default.
- W2783300611 cites W1984135072 @default.
- W2783300611 cites W1988091937 @default.
- W2783300611 cites W1991664445 @default.
- W2783300611 cites W1998141434 @default.
- W2783300611 cites W2003771127 @default.
- W2783300611 cites W2004751437 @default.
- W2783300611 cites W2006019346 @default.
- W2783300611 cites W2006547129 @default.
- W2783300611 cites W2007395042 @default.
- W2783300611 cites W2012901551 @default.
- W2783300611 cites W2017079633 @default.
- W2783300611 cites W2023271753 @default.
- W2783300611 cites W2024048459 @default.
- W2783300611 cites W2024760360 @default.
- W2783300611 cites W2025514257 @default.
- W2783300611 cites W2026826676 @default.
- W2783300611 cites W2030990630 @default.
- W2783300611 cites W2031430816 @default.
- W2783300611 cites W2036113194 @default.
- W2783300611 cites W2036618001 @default.
- W2783300611 cites W2049079467 @default.
- W2783300611 cites W2058214407 @default.
- W2783300611 cites W2067718414 @default.
- W2783300611 cites W2069395328 @default.
- W2783300611 cites W2074102197 @default.
- W2783300611 cites W2075730114 @default.
- W2783300611 cites W2078146328 @default.
- W2783300611 cites W2079708716 @default.
- W2783300611 cites W2083222334 @default.
- W2783300611 cites W2083268880 @default.
- W2783300611 cites W2084004217 @default.
- W2783300611 cites W2084252775 @default.
- W2783300611 cites W2085793749 @default.
- W2783300611 cites W2092265729 @default.
- W2783300611 cites W2093166091 @default.
- W2783300611 cites W2094742025 @default.
- W2783300611 cites W2097832911 @default.
- W2783300611 cites W2104559955 @default.
- W2783300611 cites W2105533397 @default.
- W2783300611 cites W2127437840 @default.
- W2783300611 cites W2133244195 @default.
- W2783300611 cites W2143981217 @default.
- W2783300611 cites W2144870776 @default.
- W2783300611 cites W2146462263 @default.
- W2783300611 cites W2148284063 @default.
- W2783300611 cites W2163216107 @default.
- W2783300611 cites W2233352133 @default.
- W2783300611 cites W2262077562 @default.
- W2783300611 cites W2313769408 @default.
- W2783300611 cites W2314158661 @default.
- W2783300611 cites W2331902568 @default.
- W2783300611 cites W2334181859 @default.
- W2783300611 cites W2368132754 @default.
- W2783300611 cites W2460411144 @default.
- W2783300611 cites W2484600915 @default.
- W2783300611 cites W2535354753 @default.
- W2783300611 cites W2558008082 @default.
- W2783300611 cites W2561866055 @default.
- W2783300611 cites W2571886965 @default.
- W2783300611 cites W2749104365 @default.
- W2783300611 cites W2754386272 @default.
- W2783300611 cites W2779228207 @default.
- W2783300611 cites W3034519476 @default.
- W2783300611 cites W3100268593 @default.
- W2783300611 cites W3103364005 @default.
- W2783300611 cites W3105705554 @default.
- W2783300611 cites W3105833190 @default.
- W2783300611 cites W3106505912 @default.
- W2783300611 cites W4205752129 @default.
- W2783300611 cites W4242694931 @default.
- W2783300611 cites W90657020 @default.
- W2783300611 doi "https://doi.org/10.1063/1.5007180" @default.
- W2783300611 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29544281" @default.
- W2783300611 hasPublicationYear "2018" @default.
- W2783300611 type Work @default.
- W2783300611 sameAs 2783300611 @default.
- W2783300611 citedByCount "23" @default.
- W2783300611 countsByYear W27833006112018 @default.
- W2783300611 countsByYear W27833006112019 @default.
- W2783300611 countsByYear W27833006112020 @default.
- W2783300611 countsByYear W27833006112021 @default.
- W2783300611 countsByYear W27833006112022 @default.
- W2783300611 crossrefType "journal-article" @default.