相关论文: Screened empirical bond-order potentials for Si-C
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…
The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…
The ability of our semi-empirical irregular dipole-moment functions (2022) and (2025) to predict the intensities of the yet unobserved lines, as well as to describe the observed ones not used in the fitting, is demonstrated by comparison…
Inspired by the recent observations of $B$ and $B_s$ meson states at LHCb\cite{Aaij:2020hcw} we calculate the masses of ground, orbitally, and radially excited states. Also, we estimate the mixing parameters, decay constant, leptonic decay…
We study the localization properties of a test dipole feeling the disordered potential induced by dipolar impurities trapped at random positions in an optical lattice. This random potential is marked by correlations which are a convolution…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
The structural symmetry of solids plays an important role in defining their linear and nonlinear optical properties. The quest for versatile, cost-effective, large-scale, and defect-free approaches and materials platforms for tailoring…
Spatial ordering of matter elicits exotic properties sometimes absent from a material's constituents. A few highly mineralised natural materials achieve high toughness through delocalised damage, whereas synthetic particulate composites…
The electrostatic behavior of a prototypical three-dimensional topological insulator Bi$_2$Se$_3$(111) is investigated by a scanning tunneling microscopy (STM) study of the distribution of Rb atoms adsorbed on the surface. The positively…
Existence and growth of amorphous order in supercooled liquids approaching glass transition is a subject of intense research. Even after decades of work, there is still no clear consensus on the molecular mechanisms that lead to a rapid…
Responses to chemical potential of the pseudoscalar meson screening mass and the chiral condensate in lattice QCD are investigated. On a $16 \times 8^2 \times \4$ lattice with two flavors of staggered quarks the first and second responses…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
Bond-order potentials (BOPs) are derived from the tight-binding (TB) approximation and provide a linearly-scaling computation of the energy and forces for a system of interacting atoms. While the numerical BOPs involve the numerical…
The deformation potentials of cubic semiconductors are re-examined from the point of view of the extended-basis $sp^3d^5s^*$ tight-binding model. Previous parametrizations had failed to account properly for trigonal deformations, even…
Amorphous solids appear to react elastically to small external strains, but in contrast to ideal elastic media, plastic responses abound immediately, at any value of the strain. Such plastic responses are quasi-localized in nature, with the…
The spectroscopic properties of Li atom and Li-like Ca and Ti ions in the plasma environment are investigated using a relativistic coupled-cluster (RCC) method. Assuming the plasma is of low density and very hot, we consider the Debye model…