Path-integral Monte Carlo simulations for electronic dynamics on molecular chains. II. Transport across impurities | Zendy

Lothar Mühlbacher | Zendy; Joachim Ankerhold | Zendy

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Path-integral Monte Carlo simulations for electronic dynamics on molecular chains. II. Transport across impurities

Author(s) -

Lothar Mühlbacher,

Joachim Ankerhold

Publication year - 2005

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1896355

Subject(s) - monte carlo method , molecular dynamics , statistical physics , relaxation (psychology) , chemistry , physics , path integral monte carlo , electron transfer , quantum monte carlo , chemical physics , computational chemistry , psychology , social psychology , statistics , mathematics

Electron transfer (ET) across molecular chains including an impurity isstudied based on a recently improved real-time path integral Monte Carlo (PIMC)approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronicdynamics is studied for various bridge lengths and defect site energies. Bydetermining intersite hopping rates from PIMC simulations up to moderate times,the relaxation process in the extreme long time limit is captured within asequential transfer model. The total transfer rate is extracted and shown to beenhanced for certain defect site energies. Further, it is revealed that theentire bridge compound approaches a steady state on a much shorter time scalethan that related to the total transfer which allows for a simplifieddescription of ET along donor-bridge-acceptor systems in the long time range.Comment: 10 pages, 10 figure

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