标题： 用Clifford形式主义简化固体的量子化学 显示英文标题

标题： Quantum chemistry for solids made simple with the Clifford formalism

摘要： 我们提出了一种通用理论，用于处理使用量子化学方法的周期性固体。 它依赖于两个主要发展：1）将固体建模为一个克莱夫托勒斯，这是一个既周期又平坦的环面；2）引入一种与克莱夫托勒斯拓扑结构兼容的周期性高斯基组。 我们通过在哈特里-福克理论和耦合簇理论中计算氢原子周期链的基态能量来说明我们的方法。 我们通过将其与同一极限下氢原子环的基态能量进行比较，证明了我们的方法在热力学极限下能得出正确的基态能量。 由于对三维固体进行等效环状计算是不可能的，因此我们的方法是进行固体量子化学计算的一个极佳替代方案。 我们的克莱夫形式可以无缝地与当前为原子和分子设计的量子化学方法实现相结合，使其适用于固体。 显示英文摘要

摘要： We present a general theory to treat periodic solids with quantum-chemistry methods. It relies on two main developments: 1) the modeling of a solid as a Clifford torus which is a torus that is both periodic and flat and 2) the introduction of a periodic gaussian basis set that is compatible with the topology of the Clifford torus. We illustrate our approach by calculating the ground-state energy of a periodic chain of hydrogen atoms within both Hartree-Fock and coupled cluster theory. We demonstrate that our approach yields the correct ground-state energy in the thermodynamic limit by comparing it to the ground-state energy of a ring of hydrogen atoms in the same limit. Since equivalent ring-like calculations for three-dimensional solids are impossible, our approach is an excellent alternative to perform quantum-chemistry calculations of solids. Our Clifford formalism can be seamlessly combined with current implementations of quantum-chemistry methods designed for atoms and molecules to make them applicable to solids.