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quant-ph2023★ 11 cited
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick +6
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the…
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…