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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Coherent elastic neutrino-nucleus scattering on 40 Ar from first principles
C. G. Payne,Sonia Bacca,Gaute Hagen,Gaute Hagen,W. G. Jiang,W. G. Jiang,Thomas Papenbrock,Thomas Papenbrock +7 more
TL;DR: In this paper, a coupled-cluster theory based on nuclear Hamiltonians inspired by effective field theories of quantum chromodynamics was proposed for coherent elastic neutrino scattering on the 40Ar nucleus.
Journal ArticleDOI
A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems
TL;DR: Booth et al. as mentioned in this paper proposed a projection configuration interaction (PCI) approach which combines projection onto the ground state with a path-filtering truncation scheme to realize a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method.
Journal ArticleDOI
qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor
Ho Lun Tang,Vladislav O. Shkolnikov,George S. Barron,Harper R. Grimsley,Nicholas J. Mayhall,Edwin Barnes,Sophia E. Economou +6 more
TL;DR: In this paper, a hardware-efficient variant of the ADAPT-VQE algorithm, qubit-ADAPT, was proposed to reduce circuit depths using an operator pool that is guaranteed to contain operators necessary to construct exact ansatz.
Journal ArticleDOI
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory.
Xiao Wang,Timothy C. Berkelbach +1 more
TL;DR: In this article, an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations is presented.
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LoFEx - A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory.
Pablo Baudin,Kasper Kristensen +1 more
TL;DR: The results demonstrate the black-box nature of the LoFEx approach and show that significant computational savings can be gained without affecting the accuracy of CC2 excitation energies.
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.