The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules, as well as polarization and dispersion interactions between them. Three effective parameters (frequency, mass, charge) fully characterize the QDO Hamiltonian and are adjusted to reproduce response properties. However, the soaring success of coupled QDOs for many-atom systems remains fundamentally unexplained and the optimal mapping between atoms/molecules and oscillators has not been established. Here, we present an optimized parametrization (OQDO) where the parameters are fixed by using only dipolar properties. For the periodic table of elements as well as small molecules, our OQDO model accurately reproduces atomic (spatial) polarization potentials and multipolar dispersion coefficients, elucidating the high promise of the presented model in the development of next-generation quantum-mechanical force fields for (bio)molecular simulations.

量子德鲁德振荡器(QDO)是一种高效而精确的 粗粒度方法，已被广泛用于对电子和 原子和分子的光学响应特性，以及偏振和 它们之间的色散相互作用。三个有效参数(频率、 质量、电荷)完全表征了QDO哈密顿量，并被调整为 复制响应属性。然而，耦合QDO的飙升成功 多原子系统从根本上仍然没有得到解释，最优映射 原子/分子和振荡器之间的关系尚未建立。在这里，我们 提出了一种优化的参数化方法(OQDO)，其中参数由 仅使用偶极属性。元素元素周期表以及 小分子，我们的OQDO模型准确地再现了原子(空间) 极化电势和多极色散系数，阐明了 所提出的模型在下一代开发中的良好前景 用于(生物)分子模拟的量子力学力场。