FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079462617> ?p ?o ?g. }

• W2079462617 abstract "Given the exponentially scaling cost of full quantum calculations, approximations need to be employed for the simulation of the time evolution of chemical systems. We present a modified version of surface hopping that has the potential to treat larger systems. This is accomplished through an Ehrenfest-like treatment of the excited states, thereby reducing the dynamics to transitions between the ground state and a mean-field excited state. A simplified description of the excited states is achieved, while still allowing for an accurate description of disparate reaction channels. We test our mean-field approximation for the excited states on a series of model problems. Results are compared to the standard surface hopping procedure, with its explicit treatment of all excited states, and the traditional Ehrenfest approach, with its averaging together of all states." @default.
• W2079462617 created "2016-06-24" @default.
• W2079462617 creator A5034565860 @default.
• W2079462617 creator A5043778112 @default.
• W2079462617 creator A5051978483 @default.
• W2079462617 date "2011-10-10" @default.
• W2079462617 modified "2023-10-15" @default.
• W2079462617 title "Surface hopping with Ehrenfest excited potential" @default.
• W2079462617 cites W1964443055 @default.
• W2079462617 cites W1969350241 @default.
• W2079462617 cites W1976400465 @default.
• W2079462617 cites W1981622359 @default.
• W2079462617 cites W1987662385 @default.
• W2079462617 cites W1994505430 @default.
• W2079462617 cites W2000035775 @default.
• W2079462617 cites W2003196873 @default.
• W2079462617 cites W2004931654 @default.
• W2079462617 cites W2006951102 @default.
• W2079462617 cites W2012985991 @default.
• W2079462617 cites W2015419384 @default.
• W2079462617 cites W2025305710 @default.
• W2079462617 cites W2025504048 @default.
• W2079462617 cites W2030094693 @default.
• W2079462617 cites W2031305412 @default.
• W2079462617 cites W2038865006 @default.
• W2079462617 cites W2040747375 @default.
• W2079462617 cites W2042951945 @default.
• W2079462617 cites W2049397384 @default.
• W2079462617 cites W2051088890 @default.
• W2079462617 cites W2052566031 @default.
• W2079462617 cites W2052932598 @default.
• W2079462617 cites W2054601803 @default.
• W2079462617 cites W2055032509 @default.
• W2079462617 cites W2066556212 @default.
• W2079462617 cites W2068920655 @default.
• W2079462617 cites W2074151071 @default.
• W2079462617 cites W2076427756 @default.
• W2079462617 cites W2080420596 @default.
• W2079462617 cites W2083318404 @default.
• W2079462617 cites W2091950862 @default.
• W2079462617 cites W2094764174 @default.
• W2079462617 cites W2103794950 @default.
• W2079462617 cites W2114112946 @default.
• W2079462617 cites W2146303374 @default.
• W2079462617 cites W2225447284 @default.
• W2079462617 cites W2800685835 @default.
• W2079462617 cites W3106309184 @default.
• W2079462617 doi "https://doi.org/10.1063/1.3646920" @default.
• W2079462617 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22010693" @default.
• W2079462617 hasPublicationYear "2011" @default.
• W2079462617 type Work @default.
• W2079462617 sameAs 2079462617 @default.
• W2079462617 citedByCount "44" @default.
• W2079462617 countsByYear W20794626172012 @default.
• W2079462617 countsByYear W20794626172013 @default.
• W2079462617 countsByYear W20794626172014 @default.
• W2079462617 countsByYear W20794626172015 @default.
• W2079462617 countsByYear W20794626172016 @default.
• W2079462617 countsByYear W20794626172017 @default.
• W2079462617 countsByYear W20794626172018 @default.
• W2079462617 countsByYear W20794626172019 @default.
• W2079462617 countsByYear W20794626172020 @default.
• W2079462617 countsByYear W20794626172021 @default.
• W2079462617 countsByYear W20794626172022 @default.
• W2079462617 countsByYear W20794626172023 @default.
• W2079462617 crossrefType "journal-article" @default.
• W2079462617 hasAuthorship W2079462617A5034565860 @default.
• W2079462617 hasAuthorship W2079462617A5043778112 @default.
• W2079462617 hasAuthorship W2079462617A5051978483 @default.
• W2079462617 hasConcept C121332964 @default.
• W2079462617 hasConcept C121864883 @default.
• W2079462617 hasConcept C181500209 @default.
• W2079462617 hasConcept C202444582 @default.
• W2079462617 hasConcept C2524010 @default.
• W2079462617 hasConcept C2776799497 @default.
• W2079462617 hasConcept C2780242237 @default.
• W2079462617 hasConcept C33923547 @default.
• W2079462617 hasConcept C62520636 @default.
• W2079462617 hasConcept C84114770 @default.
• W2079462617 hasConcept C9652623 @default.
• W2079462617 hasConcept C99844830 @default.
• W2079462617 hasConceptScore W2079462617C121332964 @default.
• W2079462617 hasConceptScore W2079462617C121864883 @default.
• W2079462617 hasConceptScore W2079462617C181500209 @default.
• W2079462617 hasConceptScore W2079462617C202444582 @default.
• W2079462617 hasConceptScore W2079462617C2524010 @default.
• W2079462617 hasConceptScore W2079462617C2776799497 @default.
• W2079462617 hasConceptScore W2079462617C2780242237 @default.
• W2079462617 hasConceptScore W2079462617C33923547 @default.
• W2079462617 hasConceptScore W2079462617C62520636 @default.
• W2079462617 hasConceptScore W2079462617C84114770 @default.
• W2079462617 hasConceptScore W2079462617C9652623 @default.
• W2079462617 hasConceptScore W2079462617C99844830 @default.
• W2079462617 hasFunder F4320306076 @default.
• W2079462617 hasIssue "14" @default.
• W2079462617 hasLocation W20794626171 @default.
• W2079462617 hasLocation W20794626172 @default.
• W2079462617 hasOpenAccess W2079462617 @default.
• W2079462617 hasPrimaryLocation W20794626171 @default.
• W2079462617 hasRelatedWork W2079462617 @default.

• next