标题： 通过实时间与虚时间的多步方法实现低成本的精确分子动力学和核量子效应：使用密度泛函理论加速波函数方法 显示英文标题

标题： Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods

摘要： 日益精确的电子结构计算方法的开发和实现意味着，对于许多原子模拟问题，将轻核视为经典粒子现在已成为最严重的近似之一。 尽管最近的发展显著降低了模拟核量子性质的开销，但当与先进的电子结构方法结合时，成本仍然很高。 在这里，我们展示了如何将多时间步积分器与环聚合物收缩技术（实际上是虚时间中的多时间步）相结合，几乎将模拟核量子效应的开销降至零，同时在高水平的电子结构理论下描述原子间作用力。 这通过将MP2和局域DFT方法应用于Zundel阳离子进行了演示。 该方法可以无缝地与其他方法结合，以降低路径积分计算的计算成本，例如玻尔兹曼算符的高阶分解，或广义朗之万方程温控器。 显示英文摘要

摘要： The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modelling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator, or generalized Langevin equation thermostats.