most citedA Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Towards an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems

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physics.chem-ph2023★ 1 cited

Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals

Anton Nykänen, Aaron Miller, Walter Talarico +11

Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approa…