Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno Function.

• Tác giả: Alexander Buccheri, Peter J Bygrave, J Emiliano Deustua, Rui Li, Frederick R Manby, S Mohamad Moosavi
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 679676

Tóm tắt

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman-Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |