<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Saller MAC</dc:creator>
  <dc:creator>Kelly A</dc:creator>
  <dc:creator>Richardson JO</dc:creator>
  <dc:date>2019</dc:date>
  <dc:description xmlns:ns0="xml" ns0:lang="en">Simulating the nonadiabatic dynamics of condensed-phase systems continues to pose a significant challenge for quantum dynamics methods. Approaches based on sampling classical trajectories within the mapping formalism, such as the linearized semiclassical initial value representation (LSC-IVR), can be used to approximate quantum correlation functions in dissipative environments. Such semiclassical methods however commonly fail in quantitatively predicting the electronic-state populations in the long-time limit. Here we present a suggestion to minimize this difficulty by splitting the problem into two parts, one of which involves the identity and treating this operator by quantum-mechanical principles rather than with classical approximations. This strategy is applied to numerical simulations of spin-boson model systems, showing its potential to drastically improve the performance of LSC-IVR and related methods with no change in the equations of motion or the algorithm in general, but rather by simply using different functional forms of the observables.</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>https://sonar.ch/global/documents/76033</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5082596</dc:relation>
  <dc:relation>info:eu-repo/semantics/altIdentifier/pmid/30795664</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:source>The Journal of chemical physics. - 2019</dc:source>
  <dc:subject xmlns:ns1="xml" ns1:lang="en">Physical and Theoretical Chemistry</dc:subject>
  <dc:subject xmlns:ns2="xml" ns2:lang="en">General Physics and Astronomy</dc:subject>
  <dc:title xmlns:ns3="xml" ns3:lang="en">On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics.</dc:title>
  <dc:type>http://purl.org/coar/resource_type/c_6501</dc:type>
</oai_dc:dc>
