ArticleACS central science2019
Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree-Fock Calculations.
Article in ACS central science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 97 citations in OpenAlex.
- Projective Measurement-Based Quantum Phase Difference Estimation Algorithm for the Direct Computation of Eigenenergy Differences on a Quantum Computer.Journal of chemical theory and computation · 2023Article
- Localized Quantum Chemistry on Quantum Computers.Journal of chemical theory and computation · 2022Article
- Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory.The journal of physical chemistry letters · 2022Article
- Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions.Communications chemistry · 2022Article
- Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes.Scientific reports · 2022Article
- Bell Diagonal and Werner State Generation: Entanglement, Non-Locality, Steering and Discord on the IBM Quantum Computer.Entropy (Basel, Switzerland) · 2021Article
- Blatter-Radical-Grafted Mesoporous Silica as Prospective Nanoplatform for Spin Manipulation at Ambient Conditions.Angewandte Chemie (International ed. in English) · 2021Article
- A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions.Chemical science · 2020Article
- Diradicalar Character and Ring Stability of Mesoionic Heterocyclic Oxazoles and Thiazoles by Ab Initio Mono and Multi-Reference Methods.Molecules (Basel, Switzerland) · 2020Article
- Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going.Journal of the American Chemical Society · 2020Article
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6 authors at 1 institution in 1 country.
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Abstract
The full configuration interaction (full-CI) method is capable of providing the numerically best wave functions and energies of atoms and molecules within basis sets being used, although it is intractable for classical computers. Quantum computers can perform full-CI calculations in polynomial time against the system size by adopting a quantum phase estimation algorithm (QPEA). In the QPEA, the preparation of initial guess wave functions having sufficiently large overlap with the exact wave function is recommended. The Hartree-Fock (HF) wave function is a good initial guess only for closed shell singlet molecules and high-spin molecules carrying no spin-β unpaired electrons, around their equilibrium geometry, and thus, the construction of multiconfigurational wave functions without performing post-HF calculations on classical computers is highly desired for applying the method to a wide variety of chemistries and physics. In this work, we propose a method to construct multiconfigurational initial guess wave functions suitable for QPEA-based full-CI calculations on quantum computers, by utilizing diradical characters computed from spin-projected UHF wave functions. The proposed approach drastically improves the wave function overlap, particularly in molecules with intermediate diradical characters.
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