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Madelung constant

Madelung constant (Wikipedia)

Methods

Karttunen M, Rottler J, Vattulainen I, Sagui C, Electrostatics in biomolecular simulations: Where are we now and where are we heading?, Computational Modeling of Membrane Bilayers 60, 49 (Academic Press, 2008)

Arnold A, Holm C, Efficient methods to compute long-range interactions for soft matter systems, Adv Polym Sci 185, 59 (2005)

Tosi M P, Cohesion of ionic solids in the Born model, Solid State Physics 16, 1 (1964)


Linton C M, Thompson I, One- and two-dimensional lattice sums for the three-dimensional Helmholtz equation, J Comput Phys 228, 1815 (2009)

C J Fennell, J D Gezelter, Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics, JCP 124, 234104 (2006)

Harrison W A, Simple calculation of Madelung constants, PRB 73, 212103 (2006)

Tyagi S, Logarithmic interaction under periodic boundary conditions: closed form formulas for energy and forces, Mol Phys 104, 359 (2006)

Tyagi S, Coulomb potentials in two and three dimensions under periodic boundary conditions, JCP 122, 014101 (2005)

Stremler M A, Evaluation of phase-modulated lattice sums, JMP 45, 3584 (2004)

Strebel R, Sperb R, An alternative to Ewald sums. Part 3: Implementation and results, Molecular Simulation 27, 61 (2001)

Strebel R, Pieces of software for the Coulombic m body problem, PhD thesis (ETH Zurich, 2000)

Marshall S L, A periodic Green function for calculation of coloumbic lattice potentials, JPC 12, 4575 (2000)

D Wolf, P Keblinski, S R Phillpot, J Eggebrecht, Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r-1 summation, JCP 110, 8254 (1999)

Sperb R, An alternative to Ewald sums. Part 2: The Coulomb potential in a periodic system, Molecular Simulation 22, 199 (1999)

Sperb R, An alternative to Ewald sums. Part 1: Identities for sums, Molecular Simulation 20, 179 (1998)

Lekner J, Coulomb forces and potentials in systems with an orthorhombic unit cell, Molecular Simulation 20, 357 (1998)

Sperb R, Extension and simple proof of Lekner's summation formula for Coulomb forces, Molecular Simulation 13, 189 (1994)

Johnson E, The calculation of electrostatic potentials for periodic charge distributions, JCP 105, 13 (1996)

Lekner J, Summation of Coulomb fields in computer-simulated disordered systems, PA 176, 485 (1991)

Crandall R E, Delord J F, The potential within a crystal lattice, JPA 20, 2279 (1987)

Harris F E, Monkhorst H J, Electronic-structure studies of solids. I. Fourier representation method for Madelung sums, PRB 2, 4400 (1970)

C A Sholl, The calculation of electrostatic energies of metals by plane-wise summation, Proc Phys Soc 92, 434 (1967)

Hoppe R, Madelung constants, Angew Chem Int Ed 5, 95 (1966)

Results

Sabry A, Ayadi M, Chouikh A, Simulation of ionic crystals and calculation of electrostatic potentials, Comput Mater Sci 18, 345 (2000)

Mestechkin M M, Electrostatic parameters of ionic crystals, J Phys Chem Ref Data 29, 571 (2000)

Johnson Q C, Templeton D H, Madelung constants for several structures, JCP 34, 2004 (1961)