How an electrical current can stabilize a molecular nanojunction

Erpenbeck, André; Ke, Yaling; Peskin, Uri; Thoss, Michael

doi:10.1039/d3nr02176a

Cited by 4 publications

References 66 publications

(116 reference statements)

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HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

Zhang,

Ye,

Cao

et al. 2024

WIREs Comput Mol Sci

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Many‐body open quantum systems (OQSs) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer program capable of accurately, efficiently, and versatilely simulating many‐body OQSs is highly desirable. In recent years, we have focused on the advancement of numerical algorithms based on the fermionic hierarchical equations of motion (HEOM) theory. Being in‐principle exact, this approach allows for the precise characterization of many‐body correlations, non‐Markovian memory, and non‐equilibrium thermodynamic conditions. These efforts now lead to the establishment of a new computer program, HEOM for QUantum Impurity with a Correlated Kernel, version 2 (HEOM‐QUICK2), which, to the best of our knowledge, is currently the only general‐purpose simulator for fermionic many‐body OQSs. Compared with version 1, the HEOM‐QUICK2 program features more efficient solvers for stationary states, more accurate treatment of non‐Markovian memory, and improved numerical stability for long‐time dissipative dynamics. Integrated with quantum chemistry software, HEOM‐QUICK2 has become a valuable theoretical tool for the precise simulation of realistic many‐body OQSs, particularly the single atomic or molecular junctions. Furthermore, the unprecedented precision achieved by HEOM‐QUICK2 enables accurate simulation of low‐energy spin excitations and coherent spin relaxation. The unique usefulness of HEOM‐QUICK2 is demonstrated through several examples of strongly correlated quantum impurity systems under non‐equilibrium conditions. Thus, the new HEOM‐QUICK2 program offers a powerful and comprehensive tool for studying many‐body OQSs with exotic quantum phenomena and exploring applications in various disciplines.This article is categorized under: Data Science > Computer Algorithms and Programming Software > Simulation Methods Theoretical and Physical Chemistry > Statistical Mechanics

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HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

Zhang,

Ye,

Cao

et al. 2024

WIREs Comput Mol Sci

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Transport in Molecular Junctions

Donarini,

Grifoni

2024

Lecture Notes in Physics

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Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes

Dvořák

Čı́žek

et al. 2023

The Journal of Chemical Physics

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Current-induced bond rupture is a fundamental process in nanoelectronic architectures, such as molecular junctions, and scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is important for the design of molecular junctions that are stable at higher bias voltages and is a prerequisite for further developments in the field of current-induced chemistry. In this work, we analyze the mechanisms of current-induced bond rupture employing a recently developed method, which combines the hierarchical equations of motion approach in twin space with the matrix product state formalism and allows accurate, fully quantum mechanical simulations of the complex bond rupture dynamics. Extending previous work [Ke et al. J. Chem. Phys. 154, 234702 (2021)], we consider specifically the effect of multiple electronic states and multiple vibrational modes. The results obtained for a series of models of increasing complexity show the importance of vibronic coupling between different electronic states of the charged molecule, which can enhance the dissociation rate at low bias voltages profoundly.

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How an electrical current can stabilize a molecular nanojunction

Abstract: Molecular junctions at the brink of their stability typically undergo structural changes that affect their conductance properties. This effect provides a feedback mechanism that can stabilize molecular junctions against current-induced bond-rupture.

Cited by 4 publications

References 66 publications

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

Transport in Molecular Junctions

Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes

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