A modified Cayley transform for SU(3) molecular dynamics simulations

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-07-11 DOI:10.1016/j.cpc.2025.109740

Kevin Schäfers , Michael Peardon , Michael Günther

引用次数: 0

Abstract

We propose a modification to the Cayley transform that defines a suitable local parameterization for the special unitary group SU(3). The new mapping is used to construct splitting methods for separable Hamiltonian systems whose phase space is the cotangent bundle of SU(3) or, more general,

{SU(3)}^{N}, N \in N

. Special attention is given to the hybrid Monte Carlo algorithm for gauge field generation in lattice quantum chromodynamics. We show that the use of the modified Cayley transform instead of the matrix exponential neither affects the time-reversibility nor the volume-preservation of the splitting method. Furthermore, the advantages and disadvantages of the Cayley-based algorithms are discussed and illustrated in pure gauge field simulations.

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SU(3)分子动力学模拟的改进Cayley变换

本文提出了对Cayley变换的一种修正，定义了特殊酉群SU(3)的一个合适的局部参数化。该映射用于构造相空间为SU(3)或SU(3)N，N∈N的余切束的可分离哈密顿系统的分裂方法。重点讨论了晶格量子色动力学中规范场生成的混合蒙特卡罗算法。我们表明，使用改进的Cayley变换代替矩阵指数，既不影响分裂方法的时间可逆性，也不影响分裂方法的体积保持性。此外，讨论了基于cayley算法的优缺点，并在纯规范场仿真中进行了说明。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.