Related papers: On the electrostatic potential profile in biased m…
We present a novel approach to model ultrafast time-dependent nonlinear optical polarization sensitive signals emitted from randomly-oriented molecules. By projecting the laboratory-frame analyzer polarization axis into the molecular frame…
We calculate the current and electrostatic potential drop in metallic carbon nanotube wires self-consistently, by solving the Green's function and electrostatics equations in the ballistic case. About one tenth of the applied voltage drops…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
We consider transport through a one-dimensional conductor subject to an external periodic potential and connected to non-interacting leads (a "Mott quantum wire"). For the case of a strong periodic potential, the conductance is shown to…
Consider a three dimensional system which looks like a cross-connected pipe system, i.e. a small sample coupled to a finite number of leads. We investigate the current running through this system, in the linear response regime, when we…
A variety of compounds, for example doped paraelectrics and polar metals, exhibit both ferroelectricity and correlated electronic phenomena such as low-density superconductivity and anomalous transport. Characterizing such properties is…
Relativistic effects in the breakup of weakly-bound nuclei at intermediate energies are studied by means of the continuum-discretized coupled-channels method with eikonal approximation. Nuclear coupling potentials with Lorentz contraction…
Using a three-dimensional quasiclassical technique we explore molecular double ionization by a linearly polarized, infrared (800~nm) 27~fs laser pulse. For intensities ranging from the tunneling to the over-the-barrier regime, we identify…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Complex transition density can be constructed by a nuclear structure model with a complex basis and/or complex coefficient. In general, the complex transition density is converted to the real one with phase factor. In this study, we apply…
We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance,…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
In this letter, we simulate electronic transport through a metal-ferroelectric-metal tunnel junction by use of a nonequilibrium Green's function approach. We show that quantum effects such as Friedel oscillations lead to deviations from the…
Field electron emission from nanometer-scale objects deviates from the predictions of the classical emission theory as both the electrostatic potential curves within the tunneling region and the image potential deviates from the planar one.…
We study the quantum nature of current through plasma-probe junction from the viewpoint of the metal probe. The intrinsic material properties of the metal and their influence on the nature of the observed current are theoretically worked…
We consider a simple model of an electron moving in a T-shaped confinement potential. This model allows for an analytical solution that explicitly demonstrates the existence of laterally bound electron states in quantum wires obtained by…