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Gauge Fixing for Heat-Transport Simulations.
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2020-04-15 , DOI: 10.1021/acs.jctc.9b01174
Aris Marcolongo 1 , Loris Ercole 2 , Stefano Baroni 2, 3
Affiliation  

Thermal and other transport coefficients were recently shown to be largely independent of the microscopic representation of the energy (current) densities or, more generally, of the relevant conserved densities/currents. In this Article, we show how this gauge invariance, which is intimately related to the intrinsic indeterminacy of the energy of individual atoms in interacting systems, can be exploited to optimize the statistical properties of the current time series from which the transport coefficients are evaluated. To this end, we introduce and exploit a variational principle that relies on the metric properties of the conserved currents, treated as elements of an abstract linear space. Different metrics would result in different variational principles. In particular, we show that a recently proposed data-analysis technique based on the theory of transport in multicomponent systems can be recovered by a suitable choice of this metric.

中文翻译:

用于热传递模拟的量规固定。

最近显示出热和其他传输系数在很大程度上与能量(电流)密度的微观表示无关,或更普遍地与相关的守恒密度/电流无关。在本文中,我们展示了如何利用该规范不变性与相互作用系统中单个原子的能量的固有不确定性密切相关,可以利用该规范不变性来优化当前时间序列的统计属性,从而从中评估传输系数。为此,我们引入并利用了一种变分原理,该变分原理依赖于作为抽象线性空间元素的守恒电流的度量属性。不同的度量标准将导致不同的变分原理。尤其是,
更新日期:2020-04-02
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