Structured High-Angular-Momentum Coulomb Tensors from Real and Complex Solid-Harmonic Integral Engines: A Perspective

Abstract:Electron-repulsion integrals describe the Coulomb interaction between charge distributions built from orbital basis functions. Most integral algorithms generate these quantities through Cartesian Gaussian functions, whose angular shapes are written as powers of $x$, $y$, and $z$, and then transform the result to spherical functions. This route is effective, but from $d$ shells onward the Cartesian representation contains more functions than the spherical space required by the calculation. Direct real or complex solid-harmonic engines work in that target space from the beginning. They therefore produce a smaller final Coulomb tensor while preserving the ordering, phase, and magnetic-quantum-number labels that describe its angular structure. Following this structure beyond integral evaluation reveals direct connections to the algorithms that use the tensor. Simple analytical counts quantify tensor size, angular blocks, radial Slater--Condon parameters, and pair-space work. These quantities guide low-rank factorization, local Hamiltonian construction, quantum simulation, and transformations to spinor or effective-model bases. In this way, solid-harmonic integral engines provide a direct bridge between efficient integral generation and structured many-electron computation.

Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)

arXiv:2607.25245 [physics.chem-ph]

(or arXiv:2607.25245v1 [physics.chem-ph] for this version)

https://doi.org/10.48550/arXiv.2607.25245 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.