On the KAK Decomposition and Equivalence Classes

The KAK decomposition is a fundamental tool in Lie theory and quantum computing. Despite its widespread use, the mathematical foundations remain incomplete, particularly regarding the precise conditions for the decomposition and the characterization of equivalence classes under multiplication by elements of $K$. Here, we present a mathematical theory of the KAK decomposition for connected compact semisimple Lie groups and derive the decomposition for $\mathrm{SU}(4)$. In particular, we clarify the relationship between various definitions of a Cartan decomposition in the literature and give a complete proof of a general KAK decomposition theorem. We then distinguish two distinct notions of KAK equivalence classes, double coset equivalence and projective equivalence, thereby addressing mathematical inconsistencies regarding KAK classification in the literature. Specifically, for $\mathrm{SU}(4)$, we show that local equivalence classes under multiplication by $\mathrm{SU}(2)\otimes \mathrm{SU}(2)$ are geometrically represented not by the usual "Weyl chamber" as claimed in the existing literature. Instead, the "Weyl chamber" is only recovered by the projective-local equivalence which disregards global phases. We develop a systematic theory for determining equivalence and uniqueness for both notions of equivalence. Our work establishes a rigorous Lie-theoretic foundation for the theory of quantum gates and circuits.