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Non-local and non-convex energies represent fundamental interacting effects regulating the complex behavior of many systems in biophysics and materials science. We study one dimensional, prototypical schemes able to represent the behavior…
A generalized two-center cluster model (GTCM), including various partitions of the valence nucleons around two alpha-cores, is proposed for studies on the exotic cluster structures of Be isotopes. This model is applied to the 10Be = alpha +…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…
Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
The present paper is a review of the phenomena related to non-equilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls (BBP) kinetic equation has been…
MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase…
We study the negatively $T^{-}$ and positively $T^{+}$ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated…
We formulate and implement the Euler equations with SGS dynamics and provide numerical tests of an SGS turbulence energy model that predicts the turbulent pressure of unresolved velocity fluctuations and the rate of dissipation for highly…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
We carry out N-body simulations of several non-Gaussian structure formation models, including Peebles' isocurvature cold dark matter model, cosmic string models, and a model with primordial voids. We compare the evolution of the cluster…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
The thermodynamics of hot and dense matter created in heavy-ion collision experiments are usually studied as a system of infinite volume. Here we report on possible effects for considering a finite system size for such matter in the…
Nonequilibrium thermodynamics formalism is proposed to derive the flux of grainy (bubbles-containing) matter, emerging in a nucleation growth process. Some power and non-power limits, due to the applied potential as well as owing to basic…
We study the thermodynamics of SU(N_c) pure gauge theories for N_c=3, 4 and 6. The continuum and thermodynamic limits of bulk quantities such as the pressure, energy density and the entropy density are taken by using several different…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…