Dual current anomalies and quantum transport within extended reservoir simulations

2021
journal article
article
10
dc.abstract.enQuantum transport simulations are rapidly evolving and now encompass well-controlled tensor network techniques for many-body limits. One powerful approach combines matrix product states with extended reservoirs. In this method, continuous reservoirs are represented by explicit, discretized counterparts and a chemical potential or temperature drop is maintained by external relaxation. Currents are strongly influenced by relaxation when it is very weak or strong, resulting in a simulation analog of Kramers turnover for solution-phase chemical reactions. At intermediate relaxation, the intrinsic conductance, that given by the Landauer or Meir-Wingreen expressions, moderates the current. We demonstrate that strong impurity scattering (i.e., a small steady-state current) reveals anomalous transport regimes within this methodology at weak-to-moderate and moderate-to-strong relaxation. The former is due to virtual transitions and the latter to unphysical broadening of the populated density of states. Thus, the turnover analog has five standard transport regimes, further constraining the parameters that lead to recovery of the intrinsic conductance. In the worst case, the common strategy of choosing a relaxation strength proportional to the reservoir level spacing can prevent convergence to the continuum limit. This advocates a simulation strategy where one utilizes the current versus relaxation turnover profiles to identify simulation parameters that most efficiently reproduce the intrinsic physical behavior.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznejpl
dc.affiliationSzkoła Doktorska Nauk Ścisłych i Przyrodniczychpl
dc.contributor.authorWójtowicz, Gabriela - 247568 pl
dc.contributor.authorElenewski, Justin E.pl
dc.contributor.authorRams, Marek - 142333 pl
dc.contributor.authorZwolak, Michaelpl
dc.date.accessioned2021-10-27T16:37:12Z
dc.date.available2021-10-27T16:37:12Z
dc.date.issued2021pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number16pl
dc.description.versionoryginalna wersja autorska (preprint)
dc.description.volume104pl
dc.identifier.articleid165131pl
dc.identifier.doi10.1103/PhysRevB.104.165131pl
dc.identifier.eissn2469-9969pl
dc.identifier.issn2469-9950pl
dc.identifier.projectROD UJ / OPpl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/281930
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeotwarte repozytorium
dc.subtypeArticlepl
dc.titleDual current anomalies and quantum transport within extended reservoir simulationspl
dc.title.journalPhysical Review. Bpl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
Quantum transport simulations are rapidly evolving and now encompass well-controlled tensor network techniques for many-body limits. One powerful approach combines matrix product states with extended reservoirs. In this method, continuous reservoirs are represented by explicit, discretized counterparts and a chemical potential or temperature drop is maintained by external relaxation. Currents are strongly influenced by relaxation when it is very weak or strong, resulting in a simulation analog of Kramers turnover for solution-phase chemical reactions. At intermediate relaxation, the intrinsic conductance, that given by the Landauer or Meir-Wingreen expressions, moderates the current. We demonstrate that strong impurity scattering (i.e., a small steady-state current) reveals anomalous transport regimes within this methodology at weak-to-moderate and moderate-to-strong relaxation. The former is due to virtual transitions and the latter to unphysical broadening of the populated density of states. Thus, the turnover analog has five standard transport regimes, further constraining the parameters that lead to recovery of the intrinsic conductance. In the worst case, the common strategy of choosing a relaxation strength proportional to the reservoir level spacing can prevent convergence to the continuum limit. This advocates a simulation strategy where one utilizes the current versus relaxation turnover profiles to identify simulation parameters that most efficiently reproduce the intrinsic physical behavior.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej
dc.affiliationpl
Szkoła Doktorska Nauk Ścisłych i Przyrodniczych
dc.contributor.authorpl
Wójtowicz, Gabriela - 247568
dc.contributor.authorpl
Elenewski, Justin E.
dc.contributor.authorpl
Rams, Marek - 142333
dc.contributor.authorpl
Zwolak, Michael
dc.date.accessioned
2021-10-27T16:37:12Z
dc.date.available
2021-10-27T16:37:12Z
dc.date.issuedpl
2021
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
16
dc.description.version
oryginalna wersja autorska (preprint)
dc.description.volumepl
104
dc.identifier.articleidpl
165131
dc.identifier.doipl
10.1103/PhysRevB.104.165131
dc.identifier.eissnpl
2469-9969
dc.identifier.issnpl
2469-9950
dc.identifier.projectpl
ROD UJ / OP
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/281930
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
dc.rights.licence
CC-BY
dc.rights.uri*
http://creativecommons.org/licenses/by/4.0/legalcode.pl
dc.share.type
otwarte repozytorium
dc.subtypepl
Article
dc.titlepl
Dual current anomalies and quantum transport within extended reservoir simulations
dc.title.journalpl
Physical Review. B
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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