Matches in SemOpenAlex for { <https://semopenalex.org/work/W4315865672> ?p ?o ?g. }
Showing items 1 to 53 of
53
with 100 items per page.
- W4315865672 abstract "Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and materials systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in real-time density propagation. We analyze the performance of real-time density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials." @default.
- W4315865672 created "2023-01-13" @default.
- W4315865672 creator A5009969515 @default.
- W4315865672 creator A5067045227 @default.
- W4315865672 date "2023-01-13" @default.
- W4315865672 modified "2023-10-17" @default.
- W4315865672 title "Size-Dependent Errors in Real-Time Electron Density Propagation" @default.
- W4315865672 doi "https://doi.org/10.26434/chemrxiv-2023-l11xx" @default.
- W4315865672 hasPublicationYear "2023" @default.
- W4315865672 type Work @default.
- W4315865672 citedByCount "0" @default.
- W4315865672 crossrefType "posted-content" @default.
- W4315865672 hasAuthorship W4315865672A5009969515 @default.
- W4315865672 hasAuthorship W4315865672A5067045227 @default.
- W4315865672 hasBestOaLocation W43158656721 @default.
- W4315865672 hasConcept C109663097 @default.
- W4315865672 hasConcept C121332964 @default.
- W4315865672 hasConcept C121864883 @default.
- W4315865672 hasConcept C125485243 @default.
- W4315865672 hasConcept C147120987 @default.
- W4315865672 hasConcept C152365726 @default.
- W4315865672 hasConcept C184779094 @default.
- W4315865672 hasConcept C188082385 @default.
- W4315865672 hasConcept C20853536 @default.
- W4315865672 hasConcept C30475298 @default.
- W4315865672 hasConcept C62520636 @default.
- W4315865672 hasConceptScore W4315865672C109663097 @default.
- W4315865672 hasConceptScore W4315865672C121332964 @default.
- W4315865672 hasConceptScore W4315865672C121864883 @default.
- W4315865672 hasConceptScore W4315865672C125485243 @default.
- W4315865672 hasConceptScore W4315865672C147120987 @default.
- W4315865672 hasConceptScore W4315865672C152365726 @default.
- W4315865672 hasConceptScore W4315865672C184779094 @default.
- W4315865672 hasConceptScore W4315865672C188082385 @default.
- W4315865672 hasConceptScore W4315865672C20853536 @default.
- W4315865672 hasConceptScore W4315865672C30475298 @default.
- W4315865672 hasConceptScore W4315865672C62520636 @default.
- W4315865672 hasLocation W43158656721 @default.
- W4315865672 hasOpenAccess W4315865672 @default.
- W4315865672 hasPrimaryLocation W43158656721 @default.
- W4315865672 hasRelatedWork W1512095508 @default.
- W4315865672 hasRelatedWork W2008835782 @default.
- W4315865672 hasRelatedWork W2068990143 @default.
- W4315865672 hasRelatedWork W2082829881 @default.
- W4315865672 hasRelatedWork W2129941835 @default.
- W4315865672 hasRelatedWork W2149546463 @default.
- W4315865672 hasRelatedWork W2166701288 @default.
- W4315865672 hasRelatedWork W2950412214 @default.
- W4315865672 hasRelatedWork W4292104193 @default.
- W4315865672 hasRelatedWork W2513152052 @default.
- W4315865672 isParatext "false" @default.
- W4315865672 isRetracted "false" @default.
- W4315865672 workType "article" @default.