FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W35090136> ?p ?o ?g. }

• W35090136 abstract "The time-dependent Schrodinger equation (TDSE) models the quantum nature of molecular processes. Numerical simulations based on the TDSE help in understanding and predicting the outcome of chemical reactions. This thesis is dedicated to the derivation and analysis of efficient and reliable simulation tools for the TDSE, with a particular focus on models for the interaction of molecules with time-dependent electromagnetic fields.Various time propagators are compared for this setting and an efficient fourth-order commutator-free Magnus-Lanczos propagator is derived. For the Lanczos method, several communication-reducing variants are studied for an implementation on clusters of multi-core processors. Global error estimation for the Magnus propagator is devised using a posteriori error estimation theory. In doing so, the self-adjointness of the linear Schrodinger equation is exploited to avoid solving an adjoint equation. Efficiency and effectiveness of the estimate are demonstrated for both bounded and unbounded states. The temporal approximation is combined with adaptive spectral elements in space. Lagrange elements based on Gauss-Lobatto nodes are employed to avoid nondiagonal mass matrices and ill-conditioning at high order. A matrix-free implementation for the evaluation of the spectral element operators is presented. The framework uses hybrid parallelism and enables significant computational speed-up as well as the solution of larger problems compared to traditional implementations relying on sparse matrices.As an alternative to grid-based methods, radial basis functions in a Galerkin setting are proposed and analyzed. It is found that considerably higher accuracy can be obtained with the same number of basis functions compared to the Fourier method. Another direction of research presented in this thesis is a new algorithm for quantum optimal control: The field is optimized in the frequency domain where the dimensionality of the optimization problem can drastically be reduced. In this way, it becomes feasible to use a quasi-Newton method to solve the problem." @default.
• W35090136 created "2016-06-24" @default.
• W35090136 creator A5045109332 @default.
• W35090136 creator A5072928406 @default.
• W35090136 date "2012-01-01" @default.
• W35090136 modified "2023-09-27" @default.
• W35090136 title "An RBF–Galerkin approach to the time-dependent Schrödinger equation" @default.
• W35090136 cites W144669444 @default.
• W35090136 cites W1529416503 @default.
• W35090136 cites W1558122728 @default.
• W35090136 cites W1625076498 @default.
• W35090136 cites W1964443055 @default.
• W35090136 cites W1970153673 @default.
• W35090136 cites W1972866070 @default.
• W35090136 cites W1988793248 @default.
• W35090136 cites W1995245343 @default.
• W35090136 cites W2000940037 @default.
• W35090136 cites W2001442636 @default.
• W35090136 cites W2003800740 @default.
• W35090136 cites W2004797340 @default.
• W35090136 cites W2010652522 @default.
• W35090136 cites W2010739469 @default.
• W35090136 cites W2014510891 @default.
• W35090136 cites W2017798320 @default.
• W35090136 cites W2019180174 @default.
• W35090136 cites W2027539893 @default.
• W35090136 cites W2030435498 @default.
• W35090136 cites W2032222091 @default.
• W35090136 cites W2036595722 @default.
• W35090136 cites W2042309330 @default.
• W35090136 cites W2042951945 @default.
• W35090136 cites W2043302021 @default.
• W35090136 cites W2046411375 @default.
• W35090136 cites W2052222626 @default.
• W35090136 cites W2052524535 @default.
• W35090136 cites W2055528045 @default.
• W35090136 cites W2058068847 @default.
• W35090136 cites W2066270372 @default.
• W35090136 cites W2071710146 @default.
• W35090136 cites W2074985547 @default.
• W35090136 cites W2075079907 @default.
• W35090136 cites W2080732943 @default.
• W35090136 cites W2082621526 @default.
• W35090136 cites W2088552913 @default.
• W35090136 cites W2089612054 @default.
• W35090136 cites W2093474801 @default.
• W35090136 cites W2114828655 @default.
• W35090136 cites W2117065128 @default.
• W35090136 cites W2123805128 @default.
• W35090136 cites W2127689830 @default.
• W35090136 cites W2145090494 @default.
• W35090136 cites W2157831252 @default.
• W35090136 cites W2167697842 @default.
• W35090136 cites W2170668759 @default.
• W35090136 cites W2346165189 @default.
• W35090136 cites W42253513 @default.
• W35090136 cites W657553092 @default.
• W35090136 cites W9317594 @default.
• W35090136 cites W99776242 @default.
• W35090136 hasPublicationYear "2012" @default.
• W35090136 type Work @default.
• W35090136 sameAs 35090136 @default.
• W35090136 citedByCount "0" @default.
• W35090136 crossrefType "journal-article" @default.
• W35090136 hasAuthorship W35090136A5045109332 @default.
• W35090136 hasAuthorship W35090136A5072928406 @default.
• W35090136 hasConcept C104416048 @default.
• W35090136 hasConcept C119256216 @default.
• W35090136 hasConcept C121332964 @default.
• W35090136 hasConcept C134306372 @default.
• W35090136 hasConcept C158622935 @default.
• W35090136 hasConcept C158693339 @default.
• W35090136 hasConcept C186899397 @default.
• W35090136 hasConcept C20501136 @default.
• W35090136 hasConcept C28826006 @default.
• W35090136 hasConcept C33923547 @default.
• W35090136 hasConcept C37914503 @default.
• W35090136 hasConcept C5917680 @default.
• W35090136 hasConcept C62520636 @default.
• W35090136 hasConcept C63036615 @default.
• W35090136 hasConceptScore W35090136C104416048 @default.
• W35090136 hasConceptScore W35090136C119256216 @default.
• W35090136 hasConceptScore W35090136C121332964 @default.
• W35090136 hasConceptScore W35090136C134306372 @default.
• W35090136 hasConceptScore W35090136C158622935 @default.
• W35090136 hasConceptScore W35090136C158693339 @default.
• W35090136 hasConceptScore W35090136C186899397 @default.
• W35090136 hasConceptScore W35090136C20501136 @default.
• W35090136 hasConceptScore W35090136C28826006 @default.
• W35090136 hasConceptScore W35090136C33923547 @default.
• W35090136 hasConceptScore W35090136C37914503 @default.
• W35090136 hasConceptScore W35090136C5917680 @default.
• W35090136 hasConceptScore W35090136C62520636 @default.
• W35090136 hasConceptScore W35090136C63036615 @default.
• W35090136 hasLocation W350901361 @default.
• W35090136 hasOpenAccess W35090136 @default.
• W35090136 hasPrimaryLocation W350901361 @default.
• W35090136 hasRelatedWork W1591380228 @default.
• W35090136 hasRelatedWork W1966045631 @default.
• W35090136 hasRelatedWork W1987009281 @default.

• next