Related papers: Coupled-cluster pairing models for radicals with s…
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [Parkhill and Head-Gordon,…
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is…
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
We study the pairing within the Peierls-Hubbard Model for electron- and hole-doped analogs of C$_{60}$ accessible to exact diagonalization techniques (cube, truncated tetrahedron, {\it etc.}). We discuss how inclusion of electron-phonon…
The convergence properties of a multiparticle-multihole (mp-mh) configuration mixing approach whose purpose is to describe ground state correlations in nuclei without particle number and Pauli violations is investigated in the case of an…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
We study quasar clustering on small scales, modeling clustering amplitudes using halo-driven dark matter descriptions. From 91 pairs on scales <35 kpc/h, we detect only a slight excess in quasar clustering over our best-fit large-scale…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
Using numerical diagonalization of a 4x4 cluster, we calculate on-site s, extended s and d pairing correlation functions (PCF) in an effective generalized Hubbard model for the cuprates, with nearest-neighbor correlated hopping and next…
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
Some results for two distinct but complementary exactly solvable algebraic models for pairing in atomic nuclei are presented: 1) binding energy predictions for isotopic chains of nuclei based on an extended pairing model that includes…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
We study the Cu_{5}O_{4} cluster by exact diagonalization of a three-band Hubbard model and show that bound electron or hole pairs are obtained at appropriate fillings, and produce superconducting flux quantisation. The results extend…
Using detailed exact results on pair-correlation functions of Z-invariant Ising models, we can write and run algorithms of polynomial complexity to obtain wavevector-dependent susceptibilities for a variety of Ising systems. Reviewing…
Highly-symmetric three-band Hubbard Cu-O clusters have peculiar properties when the hole number is such that they admit W=0 hole pairs. These are two-hole eigenstates of the on-site Hubbard repulsion with eigenvalue 0, get bound by…
The clustering of quasars on small scales yields fundamental constraints on models of quasar evolution and the buildup of supermassive black holes. This paper describes the first systematic survey to discover high redshift binary quasars.…
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster operators in binary representations. A full coupled-cluster…