Related papers: A transferable nonorthogonal tight-binding model o…
A many-body expansion for mercury clusters of the form E = \sum_{i<j}\Delta \epsilon_{ij} + \sum_{i<j<k}\Delta \epsilon_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the solid state. Even for smaller…
As a new scheme of treating the tensor interaction of the nucleon-nucleon interaction, there is a proposal of a tensor-optimized shell-model (TOSM) for the study of medium and heavy nuclei. The TOSM includes the deuteron-like tensor…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
An important open problem in materials science is whether a direct connection exists between single-particle elastic properties and the macroscopic bulk behavior. Here we address this question by focusing on the archetype of soft colloids:…
The ultraconfined light of plasmonic modes put their effective wavelength close to the mean free path of electrons inside the metal electron gas. The Drude model, which can not take the repulsive interactions of electrons into account, then…
The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of transport processes in semiconductor junctions. A complete phenomenological model for drift-diffusion processes in a junction has…
We derive coupled-cluster equations for three-body Hamiltonians. The equations for the one- and two-body cluster amplitudes are presented in a factorized form that leads to an efficient numerical implementation. We employ low-momentum two-…
We generalize the small scale dynamics of the universe by taking into account models with an equation of state which evolves with time, and provide a complete formulation of the cluster virialization attempting to address the nonlinear…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Glavan and Lin's proposal of an effective four-dimensional Einstein--Gauss--Bonnet (4D-EGB) gravity framework yields predictions that differ from general relativity in some regimes. A range of black hole studies have offered insights into…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Spectrum generating algebras are used in various fields of physics as models to determine quantum structure, including energy levels and transition strengths. The advantage of such models is that their group structure allows an extensive…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
We study impulse response in 1-D homogeneous micro-granular chains on a linear elastic substrate. Micro-granular interactions are analytically described by the Schwarz contact model which includes nonlinear compressive as well as…
The nonequilibrium dissipation behaviour discovered for decaying fractal square grid-generated turbulence is experimentally investigated using hot-wire anemometry in a wind tunnel. The previous results are consolidated and benchmarked with…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
The ambitious energy target to achieve climate-neutrality in the European Union (EU) energy system raises the feasibility question of using only renewables across all energy sectors. As one of the EU's leading industrialized countries,…
Putative global minima have been located for clusters interacting with an aluminium glue potential for N<190. Virtually all the clusters have polytetrahedral structures, which for larger sizes involve an ordered array of disclinations that…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
The expected return time of a fluctuating two-dimensional cluster or vacancy to a given configuration is studied in thermodynamic equilibrium. We define a family of bond-breaking models that preserve the number of particles. This family…