Related papers: Current rectification by simple molecular quantum …
We demonstrate that rectification ratios (RR) of >250 (>1000) at biases of 0.5 V (1.2 V) are achievable at the two-molecule limit for donor-acceptor bilayers of pentacene on fullerene on Cu using scanning tunneling spectroscopy and…
Reservoir engineering is a powerful tool for the robust generation of quantum states or transport properties. Using both a weak-coupling quantum master equation and the exact solution, we show that directional transport of electrons through…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
We have studied charge transport through individual Borromean Ring complexes, both with and without anchor groups, in gated double barrier tunneling junctions (DBTJs) formed using the electrical breakjunction technique on gold nanowires.…
Molecular rectifiers are key functional components of molecular-scale integrated circuits, yet achieving high rectification ratios remains a longstanding challenge due to the intrinsic symmetry of resonant tunneling and the complexity of…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
We study the magnetic field dependences of the conductivity in heavily doped, strongly disordered 2D quantum well structures within wide conductivity and temperature ranges. We show that the exact analytical expression derived in our…
Schr\"{o}dinger field theory with an attractive self-interaction possess non-topological extended solutions with a finite energy in both finite and infinite-volume cases, namely, bright solitons. The analytical form of the solution itself…
The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…
Full one-loop radiative corrections are calculated for low energy neutrino-nucleon quasi-elastic scattering, $\bar \nu_{e}+p \longrightarrow e^{+} + n$, which involves both Fermi and Gamow-Teller transitions, in the static limit of…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
We present a microscopic calculation of two particle-two hole meson exchange current response functions in asymmetric nuclei, with particular emphasis on the $^{40}$Ar nucleus. Employing a relativistic mean-field and relativistic Fermi gas…
The electric current conservation in a two-dimensional quantum wire under a time dependent field is investigated. Such a conservation is obtained as the global density of states contribution to the emittance is balanced by the contribution…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based…
In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster…
Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…
The one-loop QED and electroweak radiative corrections to neutrino-deuteron scattering induced by the neutral current are reexamined, paying a particular attention to the constant term which has never been treated properly in literature.…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…