Issue 23, 2019

Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity

Abstract

In the effort to create ever smaller electronic devices, the idea of single molecule circuit elements has sparked the imagination of scientists for nearly fifty years. While traditional theories for non-equilibrium steady-state molecular conductivity like the non-equilibrium Green's function density functional theory determine the current from an applied voltage, the recently proposed current-constrained density-matrix theory computes the voltage from a current constraint on the molecule. In the present paper we extend the current-constrained density-matrix theory from its two-electron reduced density-matrix (2-RDM) formulation to a one-electron reduced density matrix (1-RDM) formulation that is applicable to Hartree–Fock, density functional, and tight-binding theories. We demonstrate the current-constrained 1-RDM method through the computation of the theoretical, intrinsic resistance of acenes and phenacenes.

Graphical abstract: Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity

Article information

Article type
Paper
Submitted
25 Mar 2019
Accepted
21 May 2019
First published
03 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 12620-12624

Author version available

Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity

A. E. Raeber and D. A. Mazziotti, Phys. Chem. Chem. Phys., 2019, 21, 12620 DOI: 10.1039/C9CP01678C

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