论文标题
金属氢中的全温度依赖性潜力和非谐性：巨大的NQE和后果
Full Temperature-Dependent Potential and Anharmonicity in Metallic Hydrogen: Colossal NQE and the Consequences
论文作者
论文摘要
通过与路径积分形式主义结合，将温度依赖性有效电位（TDEP）方法推广到全势情况。该扩展自然可以在低温下原始TDEP中的固有难度解决。新方法在高压下应用于固体金属氢。发现了巨大的核量子效应（NQE）和随后的非谐度，这不仅会导致质子出乎意料的较大漂移，而且在计算声子分散剂时，会大大降低收敛速率。通过采用直接的缩写路径积分动力学模拟为基准，表明由于巨大的NQE而导致的金属氢中的声子图片可能会崩溃，这意味着可能存在新型的晶格动力学现象。受到这一观察的启发，素描了Quantum晶格动力学的一般理论形式主义，并讨论了主要特征。
The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in the original TDEP at low temperature. The new method is applied to solid metallic hydrogen at high pressure. A colossal nuclear quantum effect (NQE) and subsequent anharmonicity are discovered, which not only leads to unexpectedly large drift of protons, but also slows down the convergence rate substantially when computing the phonon dispersions. By employing direct ab initio path integral molecular dynamics simulations as the benchmark, a possible breakdown of phonon picture in metallic hydrogen due to colossal NQE is indicated, implying novel lattice dynamical phenomena might exist. Inspired by this observation, a general theoretical formalism for quantum lattice dynamics beyond phonon is sketched, with the main features being discussed.
