A quadratic-scaling algorithm with guaranteed convergence for quantum coupled-channel calculations

Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry.

However, the application of the gold-standard quantum coupled-channel (CC) method has been fundamentally constrained by a steep cubic scaling of computational cost $[{O}(N^3)]$.

Here, we develop a general, rigorous, and robust method for solving the time-independent Schrödinger equation for a single column of the scattering S-matrix with quadratic scaling $[{O}(N^2)]$ in the number of channels.

The Weinberg-regularized Iterative Series Expansion (WISE) algorithm resolves the divergence issues affecting iterative techniques by applying a regularization procedure to the kernel of the multichannel Lippmann-Schwinger integral equation.

The method also explicitly incorporates closed-channel effects, including those responsible for multichannel Feshbach resonances.

We demonstrate the power of this approach by performing rigorous calculations on He + CO and CO + N$_2$ collisions, achieving exact quantum results with quadratic scaling guaranteed by a contour-integral construction.

Our results establish a highly scalable computational paradigm, enabling state-to-state quantum scattering computations for complex molecular systems.