Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD

Abstract

The $\Delta \text{NO}$ method for static correlation is combined with second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from finite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full configuration interaction results (exFCI), and on par with conventional multireference approaches.

arXiv comment29 pages, 7 figures

References in corpus (18)

• A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• A natural orbital functional for the many-electron problem
• Automated construction of molecular active spaces from atomic valence orbitals
• Long-range-corrected hybrids including RPA correlation
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
• Global Method for Electron Correlation
• Separation of Dynamic and Nondynamic Correlation
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
• Towards a formal definition of static and dynamic electronic correlations
• Relating the pure and ensemble density matrix functional
• Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
• Singling Out Dynamic and Nondynamic Correlation
• The dynamic electron-correlation energy in the NOF-MP2 method from the orbital-invariant perturbation theory
• Extended Møller-Plesset perturbation theory for dynamical and static correlations
• Finite-temperature second-order many-body perturbation theory revisited
• A representability problem in density functional theory for superconductors

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• Approximate density matrix functionals applied to hetero-atomic bond dissociation
• Geometrical picture of the electron-electron correlation at the large-D limit
• Cumulants as the Variables of Density Cumulant Theory: A Path to Hermitian Triples