Memory-Scalable and Hardware-Adaptive Matrix-Free Quantum Simulation

Abstract

The core step in quantum simulations is typically matrix vector multiplication $ϕ= \Hmat ψ$. Executing this step is limited by memory requirement to store the Hamiltonian. We present a memory-scalable, hardware-adaptive matrix-free framework for applying large operators on vectors without materializing the full matrix on a single accelerator. The operator is represented through a block-procedural interface: blocks may be generated, loaded, cached, distributed, or applied directly only when their action is needed. For quantum simulation, it provides the core kernel for quantum operations. An adaptive planner selects block size, cache strategy, GPU grouping, row distribution, and task parallelization from memory and workload estimates. We describe analytic, measured, and learned planning strategies that choose between procedural generation, partial caching, full caching, and row-distributed caching. The method removes the requirement that the full dense matrix fit in the accelerator memory. This shifts large simulations from a fixed memory barrier to a tunable balance between block generation, cache reuse, data movement, parallel scheduling, and numerical accuracy.