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Extension of the D3 dispersion coefficient model

机译：扩展D3色散系数模型

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摘要

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion coefficients is presented. As in the related, well established D3 scheme, these are obtained as a sum of atom-in-molecule dispersion coefficients over atom pairs. Both models make use of dynamic polarizabilities obtained from first-principles time-dependent density functional theory calculations for atoms in different chemical environments employing fractional atomic coordination numbers for interpolation. Different from the D3 model, the coefficients are obtained on-the-fly by numerical Casimir-Polder integration of the dynamic, atomic polarizabilities alpha(i omega). Most importantly, electronic density information is now incorporated via atomic partial charges computed at a semi-empirical quantum mechanical tight-binding level, which is used to scale the polarizabilities. Extended statistical measures show that errors for dispersion coefficients with the proposed D4 method are significantly lower than with D3 and other, computationally more involved schemes. Alongside, accurate isotropic charge and hybridization dependent, atom-in-molecule static polarizabilities are obtained with an unprecedented efficiency. Damping function parameters are provided for three standard density functionals, i.e., TPSS, PBE0, and B3LYP, allowing evaluation of the new DFT-D4 model for common non-covalent interaction energy benchmark sets. Published by AIP Publishing.
机译：呈现了一种新的模型，称为D4，用于有效计算分子偶极子分散系数。如在相关的，所建立的D3方案中，这些是由原子对的分子原子分散系数的总和。两种模型都利用了从第一原理获得的动态偏振性，用于采用用于插值的分数原子协调数字的不同化学环境中的原子原子。与D3模型不同，通过数值Casimir-Bolder集成的动态，原子偏振性α（I Omega）的数值Casimir-Bolder集成来获得系数。最重要的是，电子密度信息现在通过以半经验量子机械紧密结合水平计算的原子部分电荷并入，其用于缩放偏振性。扩展统计学措施表明，具有所提出的D4方法的分散系数的误差显着低于D3等，计算更多涉及方案。除了前所未有的效率，可以获得准确的各向同性电荷和杂交的原子静态偏振。提供阻尼功能参数，用于三个标准密度函数，即TPS，PBE0和B3LYP，允许评估用于共同非共价交互能量基准组的新DFT-D4模型。通过AIP发布发布。

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