Driven Liouville von Neumann Equation in Lindblad Form

The Journal of Physical Chemistry. a
Oded HodThomas Frauenheim

Abstract

The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 2014, 10, 2927-2941] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have shown that the method can reproduce the exact single-particle dynamics while avoiding density matrix positivity violation found in previous implementations. In this study we prove that in the limit of infinite lead models the underlying equation of motion can be cast in Lindblad form. This provides a formal justification for the numerically observed density matrix positivity conservation.

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Citations

Oct 17, 2017·The Journal of Chemical Physics·Daniel GrussMichael Zwolak
Jul 1, 2019·The Journal of Chemical Physics·Michael RidleyGuy Cohen
Oct 23, 2017·The Journal of Chemical Physics·Justin E ElenewskiMichael Zwolak
Feb 6, 2017·The Journal of Chemical Physics·Uriel N MorzanDamián A Scherlis
Dec 29, 2020·Physical Review. a·Gabriela WójtowiczMichael Zwolak
Dec 16, 2020·The Journal of Chemical Physics·Michael Zwolak
Aug 20, 2020·Chemical Reviews·Xiaosong LiKenneth Lopata
Dec 20, 2017·The Journal of Physical Chemistry Letters·Xinyuan YouTamar Seideman

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