A fast and accurate computational method for the linear-combination-based isotropic periodic sum

Kazuaki Z. Takahashi, Takuma Nozawa, Kenji Yasuoka

研究成果: Article査読

2 被引用数 (Scopus)

抄録

An isotropic periodic sum (IPS) is a powerful technique to reasonably calculate intermolecular interactions for wide range of molecular systems under periodic boundary conditions. A linear-combination-based IPS (LIPS) has been developed to attain computational accuracy close to an exact lattice sum, such as the Ewald sum. The algorithm of the original LIPS method has a high computational cost because it needs long-range interaction calculations in real space. This becomes a performance bottleneck for long-time molecular simulations. In this work, the combination of an LIPS and fast Fourier transform (FFT) was developed, and evaluated on homogeneous and heterogeneous molecular systems. This combinational approach of LIPS/FFT attained computational efficiency close to that of a smooth particle mesh Ewald while maintaining the same high accuracy as the original LIPS. We concluded that LIPS/FFT has great potential to extend the capability of IPS techniques for the fast and accurate computation of many types of molecular systems.

本文言語English
論文番号11880
ジャーナルScientific reports
8
1
DOI
出版ステータスPublished - 2018 12月 1

ASJC Scopus subject areas

  • 一般

フィンガープリント

「A fast and accurate computational method for the linear-combination-based isotropic periodic sum」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル