论文标题
Q-aqua：多体CCSD（T）水电位，包括4体相互作用，证明了从簇到液相的水的量子性质
q-AQUA: a many-body CCSD(T) water potential, including 4-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase
论文作者
论文摘要
已经报道了许多模型的势能表面（PESS）。但是，没有一个严格来自“第一原则”。在这里，我们报告了基于CCSD（T）理论水平的多体表示，直到最终的4体相互作用。新的PES用于水六聚体的异构体，用于解离能，谐波频率和无限制的扩散蒙特卡洛（DMC）计算棱镜，书籍和笼子异构体的零点能量。 20-MER的几个异构体的解离能与最近的基准能量非常吻合。该集群上的探索性DMC计算验证了新PES用于量子模拟的鲁棒性。对于标准的凝结相性能，即径向分布函数和自扩散常数证明了新PE的准确性和速度。对于这些可观察到的物品而言，量子效应表明是实质性的，并且还需要将理论与实验达成极好的一致性。
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the ultimate 4-body interaction. The new PES is benchmarked for the isomers of the water hexamer for dissociation energies, harmonic frequencies, and unrestricted diffusion Monte Carlo (DMC) calculations of the zero-point energies of the Prism, Book, and Cage isomers. Dissociation energies of several isomers of the 20-mer agree well with recent benchmark energies. Exploratory DMC calculations on this cluster verify the robustness of the new PES for quantum simulations. The accuracy and speed of the new PES are demonstrated for standard condensed phase properties, i.e., the radial distribution function and the self-diffusion constant. Quantum effects are shown to be substantial for these observables and also needed to bring theory into an excellent agreement with experiment.
