使用高斯基组计算移位电流，以及不可约布里渊区中最大对称求和的通用方案
Shift current with Gaussian basis sets $\&$ general prescription for maximally-symmetric summations in the irreducible Brillouin zone
AI总结：
本文提出在定域高斯基组下、兼容长度与速度规范的移位电导率计算方法，并利用对称性将倒空间求和折叠至表示域以降本且揭示张量对称性。
摘要：
体光伏效应是一种经实验验证的现象：光照射非中心对称材料时，会在其内部感应出直流电荷电流。如今，利用平面波基组从第一性原理计算其内在贡献——移位电流——已切实可行。在本工作中，我们提出一种在定域高斯基组框架内计算移位电导率的通用方法；该方法可同时用于长度规范和速度规范，并承载量子化学方法的特有性质。我们利用体系的对称性（可能包含磁性对称），将倒易空间求和折叠到表示域，从而减少计算时间，并揭示一般光偏振下电导率张量的完整对称性质。
英文摘要：
The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calculations of its intrinsic contribution, the shift current, are nowadays amenable from first-principles employing plane-waves bases. In this work we present a general method for evaluating the shift conductivity in the framework of localized Gaussian basis sets that can be employed in both the length and velocity gauges, carrying the idiosyncrasies of the quantum-chemistry approach. The (possibly magnetic) symmetry of the system is exploited in order to fold the reciprocal space summations to the representation domain, allowing to reduce computation time and unveiling the complete symmetry properties of the conductivity tensor under general light polarization.
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