New series representation for Madelung constant

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 obtains Madelung constant correct up to ten good decimal figures. This, to the best of our knowledge, may be the fastest converging series representation of the Madelung constant. A few other important identities are also obtained

Coulomb potentials in two and three dimensions under periodic boundary conditions

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. For the 3D case, this paper presents a generalization of Sperb's work [R. Sperb, Mol. Simulation, \textbf{22}, 199-212(1999)]. The expressions derived in this work converge extremely fast in all region of the simulation cell. We also obtain results for slab geometry. Furthermore, self-energies for both 2D as well as 3D cases are derived. Our general formulas can be employed to obtain Madelung constants for periodic structures.Comment: Generalization of the work done in cond-mat/0405574. To appear in J. Chem. Physics. A few typos have been correcte

Evaluation of Coulomb potential in a triclinic cell with periodic boundary conditions

Lekner and Sperb's work on the evaluation of Coulomb energy and forces under periodic boundary conditions is generalized that makes it possible to use a triclinic unit cell in simulations in 3D rather than just an orthorhombic cell. The expressions obtained are in a similar form as previously obtained by Lekner and Sperb for the especial case of orthorhombic cell

Logarithmic interaction under periodic boundary conditions: Closed form formulas for energy and forces

A method is given to obtain closed form formulas for the energy and forces for an aggregate of charges interacting via a logarithmic interaction under periodic boundary conditions. The work done here is a generalization of Glasser's results [M. L. Glasser, J. Math. Phys. 15, 188 (1974)] and is obtained with a different and simpler method than that by Stremler [M. A. Stremler, J. Math. Phys. 45, 3584 (2004)]. The simplicity of the formulas derived here makes them extremely convenient in a computer simulation

Effective way to sum over long range Coulomb potentials in two and three dimensions

I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an orthorhombic cell in three dimensions. Unlike the Ewald method, there is no parameter to be optimized, nor does it involve error functions, thus leading to the accuracy obtained. This method is similar in approach to that of Sperb [R. Sperb, Mol. Simulation, 22, 199 (1999).], but the derivation is considerably simpler and physically appealing. An important aspect of the proposed method is the faster convergence of the Green function for a particular case as compared to Sperb's work. The convergence of the sums for the most part of unit cell is exponential, and hence requires the calculation of only a few dozen terms. In a very simple way, we also obtain expressions for interaction for systems with slab geometries. Expressions for the Madelung constant of CsCl and NaCl are also obtained.Comment: To appear in Phy. Rev.

Interpolation of the Josephson interaction in highly anisotropic superconductors from a solution of the two dimensional sine-Gordon equation

In this paper we solve numerically the two dimensional elliptic sine-Gordon equation with appropriate boundary conditions. These boundary conditions are chosen to correspond to the Josephson interaction between two adjacent pancakes belonging to the same flux-line in a highly anisotropic superconductor. An extrapolation is obtained between the regimes of low and high separation of the pancakes. The resulting formula is a better candidate for use in numerical simulations than previously derived formulas.Comment: 18 pages, 9 figure