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Related Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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Implicit Solvent Sample-Based Quantum Diagonalization.

Danil Kaliakin1, Akhil Shajan1,2, Fangchun Liang1

  • 1Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.

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Summary
This summary is machine-generated.

This study integrates solvent effects into quantum simulations using the sample-based quantum diagonalization (SQD) method with the integral equation formalism polarizable continuum model (IEF-PCM). This advance enables more accurate electronic structure calculations for molecules in solution.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Electronic structure theory

Background:

  • The sample-based quantum diagonalization (SQD) method is promising for quantum-centric simulations of molecular ground state energies.
  • Accurately simulating electronic structure requires including solute-solvent interactions, crucial for biochemical and medical applications.
  • Previous SQD applications were limited to gas-phase simulations, lacking solvent effects.

Purpose of the Study:

  • To bridge the gap in SQD applications by incorporating solvent effects.
  • To introduce the integral equation formalism polarizable continuum model (IEF-PCM) into SQD calculations.
  • To demonstrate the feasibility of SQD with IEF-PCM for solvated molecular systems.

Main Methods:

  • Performed SQD/cc-pVDZ IEF-PCM simulations on methanol, methylamine, ethanol, and water in aqueous solution.
  • Utilized quantum hardware (ibm_cleveland, ibm_kyiv, ibm_marrakesh) with varying numbers of qubits (27, 30, 41, 52).
  • Compared results with traditional CASCI/cc-pVDZ IEF-PCM simulations.

Main Results:

  • Successfully integrated IEF-PCM solvent model into SQD calculations.
  • Obtained ground state energies for small molecules in aqueous solution using quantum hardware.
  • Demonstrated the scalability of the SQD IEF-PCM method with increasing qubit counts.

Conclusions:

  • The SQD IEF-PCM method is a viable approach for quantum simulations of molecules in solution.
  • This work extends the applicability of SQD to chemically relevant condensed-phase systems.
  • The demonstrated scalability suggests potential for larger, more complex molecular simulations on quantum computers.