电子粗粒化增强了分子模拟的预测能力，使水物理学的挑战得到解决
Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed
摘要：
限制分子动力学模拟预测能力的一个关键因素是输入力场的准确性和可转移性。力场受到异质环境的挑战，在异质环境中，电子响应引起生物学上重要的力，如多体极化和分散。极化的重要性很早就被认识到，并由科克伦在1959年描述[哲学杂志4（1959）1082-1086]。然而，色散力仍然在两体水平和偶极极限下处理，尽管Barker在20世纪80年代证明了凝聚相中三体项的重要性[Phys. Rev. Lett. 57（1986）230-233]。在同等基础上处理极化和色散的一种方法是将电子分子部分粗化为单个量子谐振子，早在20世纪60年代，Hirschfelder，Curtiss和Bird就提出了[气体和液体的分子理论（1954）]。当在强耦合极限下求解时，这种处理给出了长程力的所有阶数。在过去的十年中，开发了利用这种强耦合限制所需的工具，最终形成了一种可转移的水模型，在整个相图中具有出色的预测能力。这种可转移性的出现是因为环境识别了远程交互的形式，而不是建模者选择的表达式。在这里，我们讨论的作用，电子粗粒化的预测多尺度材料建模，并描述了第一次实施的方法在一个通用的分子动力学软件，QDO_MD。
英文摘要：
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation was recognised early-on and described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082-1086]. However, dispersion forces are still treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230-233]. A way of treating both polarisation and dispersion on an equal basis is to coarse grain the electrons a molecular moiety to a single quantum harmonic oscillator, as suggested as early as the 1960s by Hirschfelder, Curtiss and Bird [The Molecular Theory of Gases and Liquids (1954)]. This treatment, when solved in the strong coupling limit, gives all orders of long-range forces. In the last decade, the tools necessary to exploit this strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. This transferability arises since the environment identifies the form of long range interactions, rather than the expressions selected by the modeller. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software, QDO_MD.
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