Advanced perturbation scheme for efficient polarizability computations

Anoop Ajaya Kumar Nair, Julian Bessner, Timo Jacob, Elvar Örn Jónsson
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Abstract

We present an efficient momentum based perturbation scheme to evaluate polarizability tensors of small molecules and at the fraction of the computational cost compared to conventional energy based perturbation schemes. Furthermore, the simplicity of the scheme allows for the seamless integration into modern quantum chemistry codes. We apply the method to systems where the wavefunctions are described on a real-space grid and are therefore not subject to finite size basis set errors. In the grid-based scheme errors can be attributed to the resolution and the size of the grid-space. The applicability and generality of the method is exhibited by calculating polarizability tensors including the dipole-dipole and up to the quadrupole-quadrupole for a series of small molecules, representing the most common symmetry groups. By a direct comparison with standard techniques based on energy perturbation we show that the method reduces the number of explicit computations by a factor of 30. Numerical errors introduced due to the arrangement of the explicit point charges are eliminated with an extrapolation scheme to the effective zero-perturbation limit.
用于高效极化计算的先进扰动方案
我们提出了一种高效的基于动量的扰动方案来评估小分子的极化张量,其计算成本仅为传统的基于能量的扰动方案的一小部分。我们将该方法应用于在实空间网格上描述波函数的系统,因此不受有限尺寸基集误差的影响。在基于网格的方案中,误差可归因于网格空间的分辨率和大小。通过计算代表最常见对称基团的一系列小分子的极化张量(包括偶极-偶极,直至四极-四极),展示了该方法的适用性和通用性。通过与基于能量扰动的标准技术进行直接比较,我们发现该方法将显式计算的次数减少了 30 倍。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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