Journal ArticleDOI
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett,Monika Musiał +1 more
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In this article, the essential aspects of coupled-cluster theory are explained and illustrated with informative numerical results, showing that the theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules.Abstract:
Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive range of applications to molecular structure, excited states, properties, and all kinds of spectroscopy. In this review, the essential aspects of the theory are explained and illustrated with informative numerical results.read more
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Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction
TL;DR: It is concluded that the convergence of interaction energy at noncovalent accuracy for the complexes studied is reached already at CCS DTQ or CCSDT(Q) levels, and when even higher accuracy is required, then the noniterative C CSDTQ(P) method could be used.
Journal ArticleDOI
Infrared extrapolations for atomic nuclei
Richard Furnstahl,Gaute Hagen,Gaute Hagen,Thomas Papenbrock,Thomas Papenbrock,K. A. Wendt,K. A. Wendt +6 more
TL;DR: In this article, the authors consider isotopes of oxygen computed with the coupled-cluster method from chiral nucleon-nucleon interactions at next-to-next-to leading order and show that the IR component of the error is sufficiently understood to permit controlled extrapolations.
Journal ArticleDOI
Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation
Nicolas P. D. Sawaya,Nicolas P. D. Sawaya,Mikhail Smelyanskiy,Jarrod R. McClean,Alán Aspuru-Guzik +4 more
TL;DR: In this paper, the effects of environmental noise on the preparation of quantum chemistry states were investigated using the qHiPSTER software, and the results showed that the Jordan-Wigner (JW) encoding produces smaller errors under a noisy environment as compared to the Bravyi-Kitaev (BK) encoding.
Journal ArticleDOI
Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory.
Bilal Chehaibou,Bilal Chehaibou,Michael Badawi,Michael Badawi,Tomáš Bučko,Tomáš Bučko,Timur Bazhirov,Dario Rocca,Dario Rocca +8 more
TL;DR: This work proposes a method that couples machine learning techniques with thermodynamic perturbation theory to estimate finite-temperature properties using correlated approximations and applies this approach to compute the enthalpies of adsorption in zeolites and shows that reliable estimates can be obtained by training a machine learning model with as few as 10 RPA energies.
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Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.
Jonas Boström,Michal Pitonak,Francesco Aquilante,Pavel Neogrády,Thomas Bondo Pedersen,Roland Lindh +5 more
TL;DR: While the aCD and acCD sets are larger by a factor of 2-4 with triple-ζ AO basis sets, they provide results 1-2 orders of magnitude more accurate than commonly used predefined auxiliary basis sets.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.