Author

Milana Bazayeva

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Preprint Jul 2026

Quantum Computing Enabled ab initio Molecular Dynamics Simulations

These benchmarks establish LUCJ+SQD as a practical route for integrating current quantum hardware into QM/MM molecular dynamics and provide an early demonstration of condensed-phase QM/MM dynamics driven by a quantum electronic-structure engine.

Susanta Das, Subhamoy Bhowmik, Zhen Li et al. · 0 citations