相关论文: Continuum limits of atomistic energies allowing sm…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
The pair cluster (dimer) is studied within the framework of the extended Hubbard model and the grand canonical ensemble. The elastic interatomic interactions and thermal vibrational energy of the atoms are taken into account. The total…
This paper is devoted to classical variational problems for planar elastic curves of clamped endpoints, so-called Euler's elastica problem. We investigate a straightening limit that means enlarging the distance of the endpoints, and obtain…
We study the elastic scattering of slow electrons by two-atomic molecule in the frame of non-overlapping atomic potentials model. The molecular continuum wave function is represented as a combination of a plane wave and two spherical…
In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The modern theory of elasticity and the first law of thermodynamics are cornerstones of engineering science that share the concept of reversibility. Engineering researchers have known for four decades that the modern theory violates the…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from…
Whereas disclination defects are energetically prohibitive in two-dimensional flat crystals, their existence is necessary in crystals with spherical topology, such as viral capsids, colloidosomes or fullerenes. Such a geometrical…
Fully analytical dynamical models usually have an infinite extent, while real star clusters, galaxies, and dark matter haloes have a finite extent. The standard method for generating dynamical models with a finite extent consists of taking…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
We consider a pseudorelativistic model of atoms and molecules, where the kinetic energy of the electrons is given by $\sqrt{p^2+m^2}-m$. In this model the eigenfunctions are generally not even bounded, however, we prove that the…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
We propose a universal elastic energy for proteins, which depends only on the radius of gyration $R_{g}$ and the residue number $N$. It is constructed using physical arguments based on the hydrophobic effect and hydrogen bonding. Adjustable…
This work presents a new modeling approach to macroscopic, polycrystalline elasto-plasticity starting from first principles and a few well-defined structural assumptions, incorporating the mildly rate-dependent (viscous) nature of plastic…
We argue that a very large class of quantum pure states of isolated macroscopic bodies have sharply peaked energy distributions, with their width relative to the average scaling between $\sim N^{-1}$ and $\sim N^{-1/2}$, with $N \gg 1$, the…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…
We obtain macroscopic adiabatic thermodynamic transformations by space-time scalings of a microscopic Hamiltonian dynamics subject to random collisions with the environment. The microscopic dynamics is given by a chain of oscillators…
We show that nonlinear continuum elasticity can be effective in modeling plastic flows in crystals if it is viewed as Landau theory with an infinite number of equivalent energy wells whose configuration is dictated by the symmetry group…
The Donnan model describes the electric double layer structure inside carbon micropores and is an essential element of larger-scale models for capacitive porous carbon electrodes for energy storage and water desalination. The Donnan model…