Computationally Efficient Molecular Integrals of Solid Harmonic Gaussian Orbitals Using Quantum Entanglement of Angular Momentum

Hang Hu, Gilles Peslherbe, Hsu Kiang Ooi +1

Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and mo…