Related papers: Analytical calculation of pressure for confined at…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…
In interiors of celestial objects matter is subdued to extremely high values of pressure.Theoretical analysis of the behaviour of atoms and molecules under high pressure is a complex quantum mechanical and statistical problem. The aim of…
In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial pressure should be corrected in this…
Recently we proposed a new constant-pressure molecular dynamics method for finite systems. In this paper, we discuss the current understanding of this method and its technique details. We also review the recent theoretical advances of…
The closed analytical expression for the Uehling potential is derived. The Uehling potential describes the lowest-order correction on vacuum polarisation in atomic and muon-atomic systems. We also derive the analytical formula for the…
We derive an analytic expression for the mechanical pressure of a generic one-dimensional model of confined active Brownian particles (ABPs) that is valid for all values of Peclet number Pe and all confining scenarios. Our model reproduces…
A model of dense plasmas relying on the superconfiguration approximation is presented. In each superconfiguration the nucleus is totally screened by the electrons in a Wigner-Seitz sphere (ion-sphere model). Superconfigurations of the same…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
In a previous work one of the authors proposed a simple model for studying systems under pressure based on the Thomas-Fermi (TF) model of single atom. In this work we intend to extend the previous work to more general Thomas-Fermi models…
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
Analytical expressions for the osmotic pressure of electrolytes confined within electrolyte-filled, hollow, charged nanoparticles are studied using contact theorems for cavity nanoshells immersed in a low-concentration electrolyte. Three…
Exact analytical expressions for the matrix elements of the Uehling potential in a basis of explicitly correlated exponential wave functions are presented. The obtained formulas are then used to compute with an improved accuracy the vacuum…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We compute the interaction energies of a two-atom system placed in the middle of a perfectly reflecting planar cavity, in the perturbative regime. Explicit expressions are provided for the van der Waals potentials of two polarisable atomic…
Measuring the mechanical properties of cells and tissues often involves indentation with a sphere, or compression between two plates. Previously, different theoretical approaches have been developed to retrieve material parameters (e.g.…