Ewald summations in systems with two-dimensional periodicity

✍ Scribed by Frank E. Harris

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 489 KB
• Volume: 68
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)68:6<385::aid-qua2>3.0.co;2-r

✦ Synopsis

This study presents formulas for the electrostatic energy of lattices with two-dimensional periodicity, based on Fourier representations and alternatively on the Ewald procedure for convergence acceleration. The work extends the contributions of previous investigators by taking full advantage of plane-group symmetry and by providing analytical formulas for all derivatives of the energy through second order. The derivatives considered include those with respect to the positions of all charges within Ž . the unit cell, those with respect to the lattice vectors cell deformations , and those involving both types of variables.