Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU, UK.
Centre for Fusion, Space and Astrophysics, Department of Physics, University of Warwick, Coventry CV4 7AL, UK.
Sci Adv. 2019 Nov 22;5(11):eaaw1634. doi: 10.1126/sciadv.aaw1634. eCollection 2019 Nov.
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of applicability. However, there remain many problems that are intractable for existing methods. In particular, many approaches face a huge computational barrier when modeling large numbers of coupled electrons and ions at finite temperature. Here, we address this shortfall with a new approach to modeling many-body quantum systems. On the basis of the Bohmian trajectory formalism, our new method treats the full particle dynamics with a considerable increase in computational speed. As a result, we are able to perform large-scale simulations of coupled electron-ion systems without using the adiabatic Born-Oppenheimer approximation.
用强相互作用来对多体量子系统建模是现代物理的核心挑战之一。已经开发出一系列方法来解决这个问题，每个方法都有其自身的特点、近似和适用范围。然而，对于现有的方法仍然存在许多难以解决的问题。特别是，当在有限温度下对大量耦合电子和离子进行建模时，许多方法都面临着巨大的计算障碍。在这里，我们提出了一种新的多体量子系统建模方法来解决这一不足。基于玻姆轨迹形式主义，我们的新方法以相当大的计算速度提升来处理全粒子动力学。因此，我们能够在不使用绝热 Born-Oppenheimer 近似的情况下对耦合电子-离子系统进行大规模模拟。
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