Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00636961" target="_blank" >RIV/68378271:_____/25:00636961 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.5c02587" target="_blank" >https://doi.org/10.1021/acs.jpcc.5c02587</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.5c02587" target="_blank" >10.1021/acs.jpcc.5c02587</a>

Result language
angličtina
Original language name
Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code
Original language description
The high computational cost of computing the conductance of single molecule junctions with standard methods based on Density-Functional Theory and Non-Equilibrium Green’s Functions (DFT-NEGF) limits its application to only a few junction geometries. Thus, calculations probing the variability of conductance using geometries from Molecular Dynamics simulations must often resort to approximate descriptions of the electronic structure. We describe the implementation in the SIESTA code of a method that allows for the fast computation of junction conductance from Molecular Dynamics geometries without a simplified description of the electronic structure. Its efficiency comes from considering small Au-molecule-Au clusters, which properly capture variations in conductance arising from changes in molecular conformation. After scaling with a few DFT-NEGF calculations, the conductance of tens of thousands of junction geometries can be accurately computed at the DFT level more than 2 orders of magnitude faster than with DFT-NEGF. Coupled with MD simulations at room temperature, it is used here to quantify the role of benzene ring rotations in conductance using the ensemble of geometries from the junction dynamics in paradigmatic single molecule junctions.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/GA23-05891S" target="_blank" >GA23-05891S: Design of molecular circuits from simulations and machine learning</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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