Gauge-invariant projector calculus for quantum state geometry and applications to observables in crystals

Abstract

The importance of simple geometrical invariants, such as the Berry curvature and quantum metric, constructed from the Bloch states of a crystal has become well-established over four decades of research. More complex aspects of geometry emerge in properties linking multiple bands, such as optical responses. In the companion work [arXiv:2409.16358], we identified novel multi-state geometrical invariants using an explicitly gauge-invariant formalism based on projection operators, which we used to clarify the relation between the shift current and the theory of electronic polarization among other advancements for second-order non-linear optics. Here, we provide considerably more detail on the projector formalism and the geometrical invariants arising in the vicinity of a specific value of crystal momentum. We combine the introduction to multi-state quantum geometry with broadly relevant algebraic relationships and detailed example calculations, enabling extensions toward future applications to topological and geometrical properties of insulators and metals.