Systematic derivation of angular--averaged Ewald potential

التفاصيل البيبلوغرافية
العنوان: Systematic derivation of angular--averaged Ewald potential
المؤلفون: Demyanov, G. S., Levashov, P. R.
سنة النشر: 2022
المجموعة: Physics (Other)
مصطلحات موضوعية: Physics - Plasma Physics
الوصف: In this work we provide a step by step derivation of an angular--averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E.\,Yakub and C.\,Ronchi without a clear derivation. Two methods are used to find the coefficients of the series expansion of the potential: based on the Euler--Maclaurin and Poisson summation formulas. The expressions for each coefficient is represented as a finite series containing derivatives of Jacobi theta functions. We also demonstrate the formal equivalence of the Poisson and Euler--Maclaurin summation formulas in the three-dimensional case. The effectiveness of the angular--averaged Ewald potential is shown by the example of calculating the Madelung constant for a number of crystal lattices.
نوع الوثيقة: Working Paper
DOI: 10.1088/1751-8121/ac870b
URL الوصول: http://arxiv.org/abs/2203.15025
رقم الأكسشن: edsarx.2203.15025
قاعدة البيانات: arXiv
الوصف
DOI:10.1088/1751-8121/ac870b