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Simulating Chemistry with Fermionic Optical Superlattices
Published 2025-01-01“…Our work enables the application of recent quantum algorithmic techniques, such as double factorization and quantum tailored coupled cluster, to present-day fermionic optical lattice systems with significant improvements in the required number of experimental repetitions. …”
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Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System
Published 2022-01-01“…All of the points have been carried out by using the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)]. …”
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Potential Functions and Thermodynamic Properties of UC, UN, and UH
Published 2020-01-01“…Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f basis set for uranium and 6 − 311 + G∗ for carbon, hydrogen, and nitrogen. …”
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Factors governing $${\rm H}_{3}^{+}$$ H 3 + formation from methyl halogens and pseudohalogens
Published 2025-01-01“…These measurements, combined with double-ionization-potential equation-of-motion coupled-cluster ab initio calculations used to determine the geometries and energetics of CH3X2+ dications, are employed to identify the key factors governing the formation of $${\rm H}_{3}^{+}$$ H 3 + in certain doubly ionized CH3X species and its absence in others. …”
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Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid
Published 2024-12-01“…The results demonstrate that Ansatzes, like Unitary Coupled Cluster Singles and Doubles (UCCSD) and variations of Hardware-Efficient Ansatzes, generally achieve accuracy close to that of FCI. …”
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