相关论文: Computation of the Madelung constant for hypercubi…
The Coulomb potential at an interior ion in a finite crystal of size $p$ is given by a linear superposition of contributions from displacement vectors ${\mathbf r}=(x,y,z)$ to its neighbors. This additive structure underlies universal…
In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract…
A direct summation method for the Madelung constant calculation is presented where a crystal lattice is constructed from linear arrays of charges or axial multipoles. An array is designed to have vanishing low order electric moments such…
A general formula is obtained from which the madelung type constant: $$ C(d|\nu)=\int_0^\infty dx x^{d/2-\nu-1}[(\sum_{l=-\infty}^\infty e^{-xl^2})^d-1-(\frac\pi x)^{d/2}] $$ extensively used in the finite-size scaling theory is computed…
A new series representation of the Madelung constant is given. We represent Madelung constant as a sum of an exact term plus an exponentially fast converging series. The remarkable result is that even if the series part is discarded, one…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has the topology of a Clifford torus, which is a flat, finite and…
Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung…
The first analytic topologically non-trivial solutions in the (3+1)-dimensional gauged non-linear sigma model representing multi-solitons at finite volume with manifest ordered structures generating their own electromagnetic field are…
A method to sum over logarithmic potential in 2D and Coulomb potential in 3D with periodic boundary conditions in all directions is given. We consider the most general form of unit cells, the rhombic cell in 2D and the triclinic cell in 3D.…
Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied…
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…
We present analytic self-similar solutions for the one, two and three dimensional Madelung hydrodynamical equation for a free particle. There is a direct connection between the zeros of the Madelung fluid density and the magnitude of the…
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…
We consider two-dimensional Coulomb systems confined in a disk with ideal dielectric boundaries. In particular we study the two-component plasma in detail. When the coulombic coupling constant $\Gamma=2$ the model is exactly solvable. We…
Compact formulas are obtained for the Casimir energy of a relativistic perfect fluid confined to a $D$-dimensional hypercube with von Neumann or Dirichlet boundary conditions. The formulas are conveniently expressed as a finite sum of the…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
The wavefunction renormalization in the Hubbard model is studied, by using well tested mean field tecniques. The 'orthogonality catastrophe' is shown to exist, even in 2D, for doping levels sufficiently close to half filling. The results…
The $D$-dimensional Coulomb system serves as a starting point for generating generalized atomic shells. These shells are ordered according to a generalized Madelung rule in $D$ dimensions. This rule together with an {\it Aufbau Prinzip} is…