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<p>Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in the field of quantum chemistry. We implement a variational quantum deflation algorithm to calculate the excited-state energy of the H<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> molecule and experimentally demonstrate it on an NMR quantum simulator. We also develop a simulation of the energy calculation of the H<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> molecule using only a single qubit and verify the results on the same NMR quantum simulator. Our experimental results demonstrate that a single NMR qubit suffices to calculate the molecular energies of the H<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> molecule to the desired accuracy.</p>

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Accurate excited state energy calculations of the H\(_\textbf{2}\) molecule using a variational quantum deflation algorithm on an NMR quantum simulator

  • 期刊论文

  • 发表日期：

    2026年5月18日

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  • Dileep Singh,
  • Shashank Mehendale,
  • Arvind,
  • Kavita Dorai

摘要

Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in the field of quantum chemistry. We implement a variational quantum deflation algorithm to calculate the excited-state energy of the H \(_2\) 2 molecule and experimentally demonstrate it on an NMR quantum simulator. We also develop a simulation of the energy calculation of the H \(_2\) 2 molecule using only a single qubit and verify the results on the same NMR quantum simulator. Our experimental results demonstrate that a single NMR qubit suffices to calculate the molecular energies of the H \(_2\) 2 molecule to the desired accuracy.