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We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
A path integral Monte Carlo method (PIMC) based on Feynman-Kac formula for mixed boundary conditions of elliptic equations is proposed to solve the forward problem of electrical impedance tomography (EIT) on the boundary to obtain…
We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…
A theoretical description of local absorption is proposed in order to investigate spectral variations on a length scale comparable with the extension of the relevant quantum states. A general formulation is derived within the density-matrix…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
The kinetics of the self-assembly of nanocomponents into a virus, nanocapsule, or other composite structure is analyzed via a multiscale approach. The objective is to achieve predictability and to preserve key atomic-scale features that…
Non-Hermitian systems have recently shown new possibilities to manipulate wave scattering by exploiting loss, yet coherent perfect absorption at an exceptional point (CPA EP) remains elusive in acoustics. Here we demonstrate it based on a…
We consider the problem of learning an interpretable potential energy function from a Hamiltonian system's trajectories. We address this problem for classical, separable Hamiltonian systems. Our approach first constructs a neural network…
We apply the Charge Simulation Method (CSM) in order to compute the logarithmic capacity of compact sets consisting of (infinitely) many "small" components. This application allows to use just a single charge point for each component. The…
An approach for solving a variety of inverse coefficient problems for the Sturm-Liouville equation -y''+q(x)y={\lambda}y with a complex valued potential q(x) is presented. It is based on Neumann series of Bessel functions representations…
We derive an exact contrast-expansion formalism for the effective conductivity of heterogeneous materials (media) with local properties described by arbitrary continuous random fields, significantly generalizing the widely used binary-field…
We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of arbitrary complexity. Lattice Boltzmann simulations made it possible to solve…
The Feynman-Vernon path integral formalism is used to derive the density matrix of a quantum oscillator that is linearly coupled to an environmental reservoir. Although low-temperature reservoirs thermalize the oscillator to the usual…
It is shown that detailed and accurate information about the mass spectrum of the massive Schwinger model can be obtained using the technique of strong-coupling series expansions. Extended strong-coupling series for the energy eigenvalues…
We review the method of uniqueness which is a powerful technique for multi-loop calculations in higher dimensional theories with conformal symmetry. We use the method in momentum space and show that it allows a very transparent evaluation…
Non-empty space reading of Maxwell equations as local energy identities explains why a Coulomb field is carried rigidly by electrons in experiments. The analytical solution of the Poisson equation defines the sharp radial shape of charged…
Results of detailed Monte Carlo energy deposition studies performed for the LBNE absorber core and the surrounding shielding with the MARS15 code are described. The model of the entire facility, that includes a pion-production target,…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…