弱键体系量子核从头计算的进展与挑战
Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
摘要：
基于量子力学第一性原理的原子模拟正达到前所未有的规模。这一进展是由于计算能力的增长，以及允许将电子和原子核作为量子粒子处理的新方法的发展。在材料科学领域，对理想的新兴特性的追求越来越依赖于软弱结合材料，这种方法已经变得不可或缺。在这个角度来看，是适用于大系统的尺寸，并可以捕获的绝热近似中的电子和原子核的量子性质的模拟方法的概述。此外，其余的挑战进行了讨论，特别是关于列入核量子效应（NQE）超出谐波或微扰处理，NQE对弱键合系统的电子性质的影响，以及如何不同的第一性原理势能面可以改变NQE的影响，对原子结构和动力学的弱键合系统。
英文摘要：
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the treatment of electrons and nuclei as quantum particles. In the realm of materials science, where the quest for desirable emergent properties relies increasingly on soft weakly-bonded materials, such methods have become indispensable. In this perspective, an overview of simulation methods that are applicable for large system sizes and that can capture the quantum nature of electrons and nuclei in the adiabatic approximation is given. In addition, the remaining challenges are discussed, especially regarding the inclusion of nuclear quantum effects (NQE) beyond a harmonic or perturbative treatment, the impact of NQE on electronic properties of weakly-bonded systems, and how different first-principles potential energy surfaces can change the impact of NQE on the atomic structure and dynamics of weakly bonded systems.
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