Matches in SemOpenAlex for { <https://semopenalex.org/work/W2952657116> ?p ?o ?g. }
Showing items 1 to 90 of
90
with 100 items per page.
- W2952657116 abstract "On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical intersections introduce non-trivial geometric or Berry phases which require a special treatment for adequate modelling of the nuclear dynamics. We analyze two approaches for nonadiabatic dynamics using the time-dependent variational principle and the adiabatic representation. The first approach employs adiabatic electronic functions with global parametric dependence on the nuclear coordinates. The second approach uses adiabatic electronic functions obtained only at the centres of moving localized nuclear basis functions (e.g. frozen-width Gaussians). Unless a gauge transformation is used to enforce single-valued boundary conditions, the first approach fails to capture the geometric phase. In contrast, the second approach accounts for the geometric phase naturally because of the absence of the global nuclear coordinate dependence in the electronic functions." @default.
- W2952657116 created "2019-06-27" @default.
- W2952657116 creator A5046241100 @default.
- W2952657116 creator A5052396114 @default.
- W2952657116 creator A5058051403 @default.
- W2952657116 creator A5080074500 @default.
- W2952657116 date "2016-11-14" @default.
- W2952657116 modified "2023-09-27" @default.
- W2952657116 title "Topologically correct quantum nonadiabatic formalism for on-the-fly dynamics" @default.
- W2952657116 hasPublicationYear "2016" @default.
- W2952657116 type Work @default.
- W2952657116 sameAs 2952657116 @default.
- W2952657116 citedByCount "0" @default.
- W2952657116 crossrefType "posted-content" @default.
- W2952657116 hasAuthorship W2952657116A5046241100 @default.
- W2952657116 hasAuthorship W2952657116A5052396114 @default.
- W2952657116 hasAuthorship W2952657116A5058051403 @default.
- W2952657116 hasAuthorship W2952657116A5080074500 @default.
- W2952657116 hasConcept C109663097 @default.
- W2952657116 hasConcept C121332964 @default.
- W2952657116 hasConcept C121864883 @default.
- W2952657116 hasConcept C142362112 @default.
- W2952657116 hasConcept C153349607 @default.
- W2952657116 hasConcept C17269025 @default.
- W2952657116 hasConcept C17744445 @default.
- W2952657116 hasConcept C181830111 @default.
- W2952657116 hasConcept C199539241 @default.
- W2952657116 hasConcept C24857813 @default.
- W2952657116 hasConcept C2524010 @default.
- W2952657116 hasConcept C2776359362 @default.
- W2952657116 hasConcept C2780242237 @default.
- W2952657116 hasConcept C33332235 @default.
- W2952657116 hasConcept C33923547 @default.
- W2952657116 hasConcept C558565934 @default.
- W2952657116 hasConcept C62520636 @default.
- W2952657116 hasConcept C73301696 @default.
- W2952657116 hasConcept C74650414 @default.
- W2952657116 hasConcept C80551277 @default.
- W2952657116 hasConcept C84114770 @default.
- W2952657116 hasConcept C84551667 @default.
- W2952657116 hasConcept C94625758 @default.
- W2952657116 hasConceptScore W2952657116C109663097 @default.
- W2952657116 hasConceptScore W2952657116C121332964 @default.
- W2952657116 hasConceptScore W2952657116C121864883 @default.
- W2952657116 hasConceptScore W2952657116C142362112 @default.
- W2952657116 hasConceptScore W2952657116C153349607 @default.
- W2952657116 hasConceptScore W2952657116C17269025 @default.
- W2952657116 hasConceptScore W2952657116C17744445 @default.
- W2952657116 hasConceptScore W2952657116C181830111 @default.
- W2952657116 hasConceptScore W2952657116C199539241 @default.
- W2952657116 hasConceptScore W2952657116C24857813 @default.
- W2952657116 hasConceptScore W2952657116C2524010 @default.
- W2952657116 hasConceptScore W2952657116C2776359362 @default.
- W2952657116 hasConceptScore W2952657116C2780242237 @default.
- W2952657116 hasConceptScore W2952657116C33332235 @default.
- W2952657116 hasConceptScore W2952657116C33923547 @default.
- W2952657116 hasConceptScore W2952657116C558565934 @default.
- W2952657116 hasConceptScore W2952657116C62520636 @default.
- W2952657116 hasConceptScore W2952657116C73301696 @default.
- W2952657116 hasConceptScore W2952657116C74650414 @default.
- W2952657116 hasConceptScore W2952657116C80551277 @default.
- W2952657116 hasConceptScore W2952657116C84114770 @default.
- W2952657116 hasConceptScore W2952657116C84551667 @default.
- W2952657116 hasConceptScore W2952657116C94625758 @default.
- W2952657116 hasLocation W29526571161 @default.
- W2952657116 hasOpenAccess W2952657116 @default.
- W2952657116 hasPrimaryLocation W29526571161 @default.
- W2952657116 hasRelatedWork W1675093125 @default.
- W2952657116 hasRelatedWork W2021623852 @default.
- W2952657116 hasRelatedWork W2031305412 @default.
- W2952657116 hasRelatedWork W2076784483 @default.
- W2952657116 hasRelatedWork W2521192200 @default.
- W2952657116 hasRelatedWork W2566204919 @default.
- W2952657116 hasRelatedWork W2747228404 @default.
- W2952657116 hasRelatedWork W2900372011 @default.
- W2952657116 hasRelatedWork W2951081771 @default.
- W2952657116 hasRelatedWork W3098460218 @default.
- W2952657116 hasRelatedWork W3099011795 @default.
- W2952657116 hasRelatedWork W3101378518 @default.
- W2952657116 hasRelatedWork W3104764108 @default.
- W2952657116 hasRelatedWork W3106309184 @default.
- W2952657116 hasRelatedWork W3167612239 @default.
- W2952657116 hasRelatedWork W3173207181 @default.
- W2952657116 hasRelatedWork W3177941405 @default.
- W2952657116 hasRelatedWork W3195058517 @default.
- W2952657116 hasRelatedWork W3197895980 @default.
- W2952657116 isParatext "false" @default.
- W2952657116 isRetracted "false" @default.
- W2952657116 magId "2952657116" @default.
- W2952657116 workType "article" @default.