Preconditioners for Large-Scale Atomistic Simulations

用于大规模原子模拟的预处理器

• 批准号: EP/J022055/1
• 负责人: Christoph Ortner
• 金额: $ 22.7万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ022055%2F1
• 关键词: Preconditioners; Large; Scale; Atomistic; Simulations

Atomistic simulations are an indispensible tool of modern materials science, solid state physics and chemistry, as they allow scientists to study individual atoms and molecules in a way that is impossible in laboratory experiments. Understanding atomistic processes opens up avenues for the manipulation of matter at the atomic scale in order to achieve superior material properties (e.g., electrical, chemical, mechanical, etc.) for applications in science, engineering, and technology. This proposal focuses on the development of efficient and robust numerical algorithms for large-scale atomistic simulations.The main bottleneck in current state of the art algorithms are preconditioners. In the context of this research preconditioners can be understood as operators transforming the space of atomistic configurations in order to give it "better" properties that enable the formulation of more efficient and more reliable computational algorithms. The state of the art molecular modelling software uses general purpose preconditioners that are not specifically targeted at large-scale atomistic systems, and are not particularly effective.We propose to combine the wide-ranging complementary expertise of the PIs in molecular modelling, numerical optimisation, analysis and numerics of differential equations, and multiscale modelling, to construct novel preconditioners targeted specifically for interatomic potentials used in materials science applications that will achieve significant improvements in efficiency and reliability of state of the art methods.Similar challenges arise also in phase space sampling techniques such as Markov Chain Monte Carlo methods, Hybrid Monte Carlo methods, or in transition state search. We will modify existing algorithms to take advantage of the hessian information provided by the preconditioners we will develop.The new algorithms we will develop will enable scientists to study more complex systems and obtain more reliable results from simulations. The applications of the project are primarily in academic and industrial materials science. Our ambitious aim is to apply the new algorithms to the study of nano-particles consisting of hundreds of atoms.

原子模拟是现代材料科学、固态物理和化学不可或缺的工具，因为它们使科学家能够以实验室实验不可能的方式研究单个原子和分子。了解原子过程为在原子尺度上操纵物质开辟了途径，以便在科学、工程和技术应用中获得卓越的材料特性（例如电气、化学、机械等）。该提案的重点是开发用于大规模原子模拟的高效且鲁棒的数值算法。当前最先进算法的主要瓶颈是预处理器。在本研究的背景下，预处理器可以被理解为改变原子配置空间的算子，以赋予其“更好”的属性，从而能够制定更高效、更可靠的计算算法。最先进的分子建模软件使用通用预处理器，这些预处理器并非专门针对大规模原子系统，并且不是特别有效。我们建议结合 PI 在分子建模、数值优化、微分方程分析和数值以及多尺度建模方面的广泛互补专业知识，构建专门针对材料科学应用中使用的原子间势的新型预处理器， 实现了最先进方法的效率和可靠性的显着提高。相空间采样技术（例如马尔可夫链蒙特卡罗方法、混合蒙特卡罗方法或过渡态搜索）也出现了类似的挑战。我们将修改现有算法，以利用我们将开发的预处理器提供的粗麻布信息。我们将开发的新算法将使科学家能够研究更复杂的系统并从模拟中获得更可靠的结果。该项目的应用主要是学术和工业材料科学。我们雄心勃勃的目标是将新算法应用于由数百个原子组成的纳米粒子的研究。

项目成果

A dimer-type saddle search algorithm with preconditioning and linesearch

具有预处理和线性搜索的二聚体型鞍形搜索算法

• DOI: 10.1090/mcom/3096
• 发表时间: 2016
• 期刊: Mathematics of Computation
• 影响因子: 2
• 作者: Gould N

Preconditioners for the geometry optimisation and saddle point search of molecular systems.

• DOI: 10.1038/s41598-018-32105-x
• 发表时间: 2018-09-18
• 期刊: Scientific reports
• 影响因子: 4.6
• 作者: Mones L;Ortner C;Csányi G
• 通讯作者: Csányi G

Some Remarks on Preconditioning Molecular Dynamics

• DOI: 10.5802/smai-jcm.29
• 发表时间: 2016-12
• 期刊: arXiv: Probability
• 作者: Houssam Alrachid;Letif Mones;C. Ortner

Convergence and Cycling in Walker-type Saddle Search Algorithms

• DOI: 10.1137/16m1087199
• 发表时间: 2016-07
• 期刊: SIAM J. Numer. Anal.
• 作者: A. Levitt;C. Ortner

Energy-based atomistic-to-continuum coupling without ghost forces

• DOI: 10.1016/j.cma.2014.06.019
• 发表时间: 2013-12
• 期刊: Computer Methods in Applied Mechanics and Engineering
• 影响因子: 7.2
• 作者: C. Ortner;Lei Zhang