Related papers: A Response Embedded Atom Method of Interatomic Pot…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
We present protocols for creating entangled states of two modes of the electromagnetic field, by using a beam of atoms crossing microwave resonators. The atoms are driven by a transverse, classical field and pump correlated photons into (i)…
We investigate the dependence of the maximum entropy method (MEM) reconstruction performance on the default model. The maximum entropy method is a reconstruction technique that utilizes prior information, referred to as the default model,…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
The increasing use of multivariate methods, and in particular the Matrix Element Method (MEM), represents a revolution in experimental particle physics. With continued exponential growth in computing capabilities, the use of sophisticated…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…
We develop a boundary integral equation-based numerical method to solve for the electrostatic potential in two dimensions, inside a medium with piecewise constant conductivity, where the boundary condition is given by the complete electrode…
The closed integral equations for the interfacial tension as a function of external polarization at the liquid metal - ionic melt interface are derived. The version of Popel'-Pavlov isotherm is applied to the analysis of electrocapillary…
We argue that the textbook method for solving eigenvalue equations is simpler, more elegant and efficient than the Asymptotic Iteration Method (AIM) applied in J. Phys. A {\bf 44} 155205. We show that the Kratzer potential is not a…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The bound states of a system consisting of two heavy identical atoms and one light electron interacting through the finite-range pairwise potentials are explored, focusing on their dependence on the electron-atom scattering length. In the…
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
We present a Green's function approach based on a LCAO scheme to compute the elastic propagation of electrons injected from a STM tip into a metallic film. The obtained 2D current distribution in real and reciprocal space furnish a good…
The problem of elastic scattering of electron Airy beams on potential fields is considered for a hydrogen atom in the ground state and for Yukawa potential. It is demonstrated that the angular dependence of the scattering probability…
We propose and verify experimentally a new concept for achieving strong nonlinear coupling between the electromagnetic and elastic properties in metamaterials. This coupling is provided through a novel degree of freedom in metamaterial…