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Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
An approach is presented to calculate characteristic current vs voltage curves for isolated molecules without explicit description of leads. The Hamiltonian for current-carrying molecules is defined by making resort to Lagrange multipliers,…
Computation intensive kernels, such as convolutions, matrix multiplication and Fourier transform, are fundamental to edge-computing AI, signal processing and cryptographic applications. Interleaved-Multi-Threading (IMT) processor cores are…
In this work we continue the investigation of different approaches to conception and modeling of composite materials. The global method we focus on, is called 'stochastic homogenization'. In this approach, the classical deterministic…
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An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
This work emphasizes that the transition voltages $V_{t \pm}$ for both bias polarities ($V${\raisebox{1.2ex}{$_{\stackrel{>}{<}}$}0}) should be used to properly determine the energy offset $\varepsilon_{0}$ of the molecular orbital closest…
In this work, we have investigated conduction through an artificial molecule comprising two coupled quantum dots. The question addressed is the role of inter-dot coupling on electronic transport. We find that the current through the…
We propose the fast semi-analytical method of modelling the polarization curves in the voltammetric experiment. The method is based on usage of the special func- tions and shows a big calculation speed and a high accuracy and stability. Low…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We investigate the origin of asymmetry in the measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry. We establish that such molecules can exhibit asymmetric I-V characteristics due to unequal…
We demonstrate large rectification ratios (> 100) in single-molecule junctions based on a metal-oxide cluster (polyoxometalate), using a scanning tunneling microscope (STM) both at ambient conditions and at low temperature. These…
Electron parallel closures for heat flow, viscosity, and friction force are expressed as kernel-weighted integrals of thermodynamic drives, the temperature gradient, relative electron-ion flow velocity, and flow-velocity gradient. Simple,…
A rigorous mathematical proof is given of a class of vector identities that provide a way to separate an arbitrary vector field (over a linear space) into the sum of a radial (i.e., pointing toward the radial unit vector) vector field,…