相关论文: Linear response separation of a solid into atomic …

Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…

A formalism for studying spontaneous decay of an excited two-level atom in the presence of dispersing and absorbing dielectric bodies is developed. An integral equation, which is suitable for numerical solution, is derived for the atomic…

Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unraveled. Crystal nucleation, the early…

The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…

The sublimation/deposition process at a solid sphere of argon into its vapor in the presence of helium as a background gas is modeled applying the linearized Boltzmann equation, in which the McCormack model is employed for the collisional…

Subatomic systems were recently introduced to identify the structural principles underpinning the normalization of proofs. "Subatomic" means that we can reformulate logical systems in accordance with two principles. Their atomic formulas…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…

We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…

We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…

We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…

Different electron states in atom are proposed. The states are bound to the electrostatic field of atomic nucleus cut off on its size. The states exist solely during acceleration of the atom exceeding the certain large value. The binding…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

By applying a hydrodynamic representation of non-relativistic scalar electrodynamics to the superconducting order parameter, we predict a negative (attractive) pressure between planar superconducting bodies. For conventional superconductors…

The coherent dipole-dipole interactions of atoms in an atomic array are studied. It is found that the excitation probability of an atom in an array parallel to the direction of laser propagation ($\boldsymbol{\hat{k}}$) will either grow or…

Chemical reactions can be surprisingly efficient at ultracold temperatures ( < 1mK) due to the wave nature of atoms and molecules. The study of reactions in the ultracold regime is a new research frontier enabled by cooling and trapping…

There is a broad interest in enhancing the strength of light-atom interactions to the point where injecting a single photon induces a nonlinear material response. Here, we show theoretically that sub-Doppler-cooled, two-level atoms that are…