An Oracle-Free Quantum Algorithm for Nonadiabatic Quantum Molecular Dynamics

TL;DR

This paper presents a novel oracle-free quantum algorithm for nonadiabatic quantum molecular dynamics, utilizing direct diabatic Hamiltonian operators and optimized quantum circuits, with advantages in circuit depth and scalability.

Contribution

It introduces a new quantum algorithm that avoids oracle models, employs first-quantized split-operator propagators, and demonstrates circuit optimization for multi-mode molecular dynamics.

Findings

Validated with dynamic observables like spectra and scattering cross-sections.

Circuit depth advantage over QROM-loading architectures on fault-tolerant scale.

Trotter-based architecture maintains scalable T-gate advantage.

Abstract

Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a Hamiltonian resistant to oracle-based models and spectral decomposition. This dissertation applies diabatic Hamiltonian operators directly to the computational basis as first-quantized split-operator propagators, validated with dynamic observables including absorption and recurrence spectra, scattering cross-sections, population dynamics, and quantum scars. Circuits are derived and specified, with focused circuit optimization in multi-mode and multi-channel extensions, including multivariate potential energy terms and graph theoretic optimization from molecular symmetry. Resource estimation shows circuit depth advantage against QROM-loading architectures on a fault-tolerant scale, and a quantitative comparison against quantum signal processing variants confirms that a Trotter-based architecture retains a scalable T-gate advantage. Expanding beyond electronic states demonstrates that duality between finite basis and discrete variable representations permits congruent structural decompositions into quantum circuits, expanding the use of multi-channel dynamics far beyond chemistry.