Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity
文献信息
Alexandra E. Raeber, David A. Mazziotti
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.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














