Related papers: A transferable nonorthogonal tight-binding model o…
In this paper, we investigate the open tight-binding model with $N$ sites coupled to two reservoirs on its edges with the nonequilibrium Green function method to understand effects of open boundaries. As a result, we obtain an analytical…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
The sine-Gordon model appears as the low-energy effective field theory of various one-dimensional gapped quantum systems. Here we investigate the dynamics of generic, non-integrable systems belonging to the sine-Gordon family at finite…
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…
We review our calculation method, Gaussian expansion method (GEM), and its applications to various few-body (3- to 5-body) systems such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei…
Aspects of the low energy physics of certain Jackiw-Teitelboim gravity and supergravity theories are explored, using their recently presented non-perturbative description in terms of minimal string models. This regime necessarily involves…
We analyze an autonomous micro-engine as a closed quantum mechanical system, including the work it performs and the fuel it consumes. Our model system shows by example that it is possible to transfer energy steadily and spontaneously…
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the…
We address the experimentally observed non-Gaussian fluctuations for the energy injected into a closed turbulent flow at fixed Reynolds number. We propose that the power fluctuations mirror the internal kinetic energy fluctuations. Using a…
Setting the cosmological constant to be dynamical, we study the bulk and boundary thermodynamics of charged Anti-de Sitter black holes. We develop mass/energy formulas in terms of thermodynamic state functions for the extended…
We derive, via simultaneous homogenization and dimension reduction, the $\Gamma$-limit for thin elastic plates of thickness $h$ whose energy density oscillates on a scale $\eh$ such that $ \eh^2 \ll h\ll \eh$. We consider the energy scaling…
The thermodynamical cluster model is known to present a first-order liquid-gas phase transition in the idealized case of an uncharged, infinitely extended medium. However, in most practical applications of this model, the system is finite…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We study the structure of clusters in a model colloidal system with competing interactions using Brownian dynamics simulations. A short-ranged attraction drives clustering, while a weak, long-ranged repulsion is used to model electrostatic…
A new type of radiation detector, a p-type modified electrode germanium diode, is presented. The prototype displays, for the first time, a combination of features (mass, energy threshold and background expectation) required for a…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…