Matrix elements between correlated Gaussians

Timothy Zaklama, David K. Zhang, Keefer Rowan +3 more

Nazakat Ullah, Ch.E. Porter

D. V. Fedorov, A. F. Teilmann, M. C. Østerlund +1 more

Abstract We consider a specific form of explicitly correlated Gaussians—with tensor pre-factors—which appear naturally when dealing with certain few-body systems in nuclear and particle physics. We derive analytic matrix elements with these Gaussians—overlap, kinetic energy, and Coulomb potential—to be used in variational calculations of those systems. We also perform a quick test of the derived formulae by applying them to p- and d-waves of the hydrogen atom.

M. A. Rajabpour, M. A. Seifi Mirjafarlou, Reyhaneh Khasseh

Fermionic Gaussian operators are foundational tools in quantum many-body theory, numerical simulation of fermionic dynamics, and fermionic linear optics. While their structure is fully determined by two-point correlations, evaluating their matrix elements in arbitrary local spin bases remains a nontrivial task, especially in applications involving quantum measurements, tomography, and basis-rotated simulations. In this work, we derive a fully explicit and general Pfaffian formula for the matrix elements of fermionic Gaussian operators between arbitrary Pauli product states. Our approach introduces a pair of sign-encoding matrices whose classification leads to a Lie algebra isomorphic to $\mathfrak{so}(2L)$. This algebraic structure not only guarantees consistency of the Pfaffian signs but also reveals deep connections to Clifford algebras. The resulting framework enables scalable computations across diverse fields -- from quantum tomography and entanglement dynamics to algebraic structure in fermionic circuits and matchgate computation. Beyond its practical utility, our construction sheds light on the internal symmetries of Gaussian operators and offers a new lens through which to explore their role in quantum information and computational models.