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Article: Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

TitleFrequency-domain multiscale quantum mechanics/electromagnetics simulation method
Authors
Issue Date2013
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2013, v. 139 n. 24, article no. 244111 How to Cite?
AbstractA frequency-domain quantum mechanics and electromagnetics (QM∕EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190-1199 (2012)], the newly developed frequency-domain QM∕EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.
Persistent Identifierhttp://hdl.handle.net/10722/200481
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorMeng, Len_US
dc.contributor.authorYIN, Zen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorKOO, SKen_US
dc.contributor.authorChen, Qen_US
dc.contributor.authorWong, Nen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2014-08-21T06:48:36Z-
dc.date.available2014-08-21T06:48:36Z-
dc.date.issued2013en_US
dc.identifier.citationJournal of Chemical Physics, 2013, v. 139 n. 24, article no. 244111en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/200481-
dc.description.abstractA frequency-domain quantum mechanics and electromagnetics (QM∕EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190-1199 (2012)], the newly developed frequency-domain QM∕EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp-
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.-
dc.rightsCopyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 2013, v. 139 n. 24, article no. 244111 and may be found at http://scitation.aip.org/content/aip/journal/jcp/139/24/10.1063/1.4853635-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleFrequency-domain multiscale quantum mechanics/electromagnetics simulation methoden_US
dc.typeArticleen_US
dc.identifier.emailYam, CY: yamcy1@hku.hken_US
dc.identifier.emailChen, Q: q1chen@hku.hken_US
dc.identifier.emailWong, N: nwong@eee.hku.hken_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityYam, CY=rp01399en_US
dc.identifier.authorityChen, Q=rp01688en_US
dc.identifier.authorityWong, N=rp00190en_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.4853635en_US
dc.identifier.pmid24387361-
dc.identifier.hkuros233473en_US
dc.identifier.volume139en_US
dc.identifier.issue24-
dc.identifier.spage244111-1en_US
dc.identifier.epage244111-6en_US
dc.identifier.isiWOS:000329191800012-
dc.publisher.placeUnited States-

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