标题： 某些化学空间中响应性质的反对称性规则 显示英文标题

标题： Antisymmetry rules of response properties in certain chemical spaces

摘要： 理解化学化合物空间（CCS），即一组分子和材料，对于理性发现分子和材料至关重要。 对称性概念最近被引入到CCS中，以解释等电子材料之间接近简并和电子能级差异。 在本工作中，我们基于CCS的第一性原理观点，提出了响应性质的近似关系。 这些关系是从涉及核电荷的微扰理论和反对称性考虑中推导出来的。 这些规则允许从高度对称的参考材料出发，无需实验或每个化合物的量子化学计算，即可近似预测具有相反核电荷变化的不同化合物对的相对响应性质。 我们对电和磁响应性质（电偶极矩、极化率、超极化率和磁化率）进行了数值和统计验证，针对的是电中性和等电子的硼氮掺杂的萘、蒽和芘多环芳烃衍生物。 我们的分析表明，尽管这些规则很简单，但基于反对称性的预测非常准确，从而实现了CCS的维度降低。 这些规则在预测电响应性质方面比磁化率更准确。 为了阐明这种预测能力的来源，研究了化学变换微扰密度泛函理论中的电响应性质。 显示英文摘要

摘要： Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into CCS to account for near degeneracies and differences in electronic energies between iso-electronic materials. In this work, we present approximate relationships of response properties based on a first-principles view of CCS. They have been derived from perturbation theory and antisymmetry considerations involving nuclear charges. These rules allow approximate predictions of relative response properties of pairs of distinct compounds with opposite nuclear charge variations from a highly symmetric reference material, without the need for experiments or quantum chemical calculations of each compound. We numerically and statistically verified these rules for electric and magnetic response properties (electric dipole moment, polarizabilities, hyperpolarizabilities, and magnetizabilities) among charge-neutral and iso-electronic boron nitride-doped polycyclic aromatic hydrocarbon derivatives of naphthalene, anthracene, and pyrene. Our analysis indicates that, despite their simplicity, antisymmetry rule-based predictions are remarkably accurate, enabling dimensionality reduction of CCS. The rules predict the electric response properties more accurately than the magnetizabilities. The electric response properties in alchemical perturbation density functional theory were investigated to clarify the origin of this predictive power.