The computational cost of quantum chemistry calculations

The gap

Evidence profile

Sourced from the stated research gap and future-work section and stated challenges of the source papers, classified as general, spanning 4 journals.

Supporting evidence — 5 representative gaps

• Accurate excited state energy calculations of the H$$_\textbf{2}$$ molecule using a variational quantum deflation algorithm on an NMR quantum simulator (2026) · Pramana · doi

  The calculations of the ground and excited state energies of the molecules are extremely challenging for classical computers. The precision of molecular energy calculations is limited experimentally by the size of the quantum computer register and decoherence factors.

  generalstated research gap
  Keywords: calculations ground excited state energies molecules extremely challenging
• Accurate excited state energy calculations of the H$$_\textbf{2}$$ molecule using a variational quantum deflation algorithm on an NMR quantum simulator (2026) · Pramana · doi

  Extension of the VQD algorithm to calculate the energies of other molecules. Improvement of the accuracy of molecular energy calculations using quantum algorithms. Development of new quantum algorithms for efficient calculation of molecular energies.

  generalfuture-work section
  Keywords: extension vqd algorithm calculate energies other molecules improvement
• Moments-based improved quantum computation of the electric dipole moment of molecular systems (2026) · Physical Review Applied · doi

  There is a need for methods that can accurately compute nonenergetic ground-state properties of molecular systems using quantum computers. The existing methods, such as VQE, have limitations in terms of accuracy and noise robustness.

  generalstated research gap
  Keywords: there need methods accurately compute nonenergetic ground-state properties
• Precise Quantum Chemistry calculations with few Slater Determinants (2026) · Nature Communications · doi

  The computational cost of quantum chemistry calculations can be high. The optimization of the energy of SDs can be challenging. The method needs to achieve results comparable to state-of-the-art techniques with a favorable scaling.

  generalstated challenges
  Keywords: computational cost quantum chemistry calculations high optimization energy
• On the Simulation of Conical Intersections in Water and Methanimine Molecules Via Variational Quantum Algorithms (2026) · International Journal of Modern Physics B · doi

  The accurate computation of molecular electronic structures and energy spectra remains challenging, especially for large molecules. The simulation of conical intersections is crucial for understanding various photochemical processes, but it is a challenging task.

  generalstated research gapevidence 5/5
  Keywords: accurate computation molecular electronic structures energy spectra remains

Questions about this gap