The computational cost of quantum chemistry calculations
Research gap analysis derived from 3 physics papers in our local library.
The gap
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.
Evidence profile
Sourced from the future-work section and stated research gap and stated challenges of the source papers, classified as general, spanning 3 journals.
Research trend
Established — well-defined area with open sub-problems.
Supporting evidence — 3 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
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 sectionevidence 5/5Keywords: 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 gapevidence 5/5Keywords: 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 challengesevidence 5/5Keywords: computational cost quantum chemistry calculations high optimization energy
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