Related papers: Coupled-cluster pairing models for radicals with s…
A reciprocal space formulation of the Cluster Variation is used in order to extract effective pair interactions in alloys from experimental short-range order diffuse intensities. The method is applied to the analysis of the short range…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
Using an RPA approximation, we have calculated the strengths of the singlet and triplet pairing interactions which arise from the exchange of spin and orbital fluctuations for a 2-orbital model of the Fe-pnictide superconductors. When the…
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in…
We study constrained clustering, where constraints guide the clustering process. In existing works, two categories of constraints have been widely explored, namely pairwise and cardinality constraints. Pairwise constraints enforce the…
This paper presents a one-dimensional analog of the Rectangular-Polar (RP) integration strategy and its convergence analysis for weakly singular convolution integrals. The key idea of this method is to break the whole integral into integral…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
The spin-half XXZ model on the linear chain and the square lattice are examined with the extended coupled cluster method (ECCM) of quantum many-body theory. We are able to describe both the Ising-Heisenberg phase and the XY-Heisenberg…
A few simply-stated rules govern the entanglement patterns that can occur in mutually unbiased basis sets (MUBs), and constrain the combinations of such patterns that can coexist (ie, the stoichiometry) in full complements of p^N+1 MUBs. We…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
Consider Bernoulli(1/2) percolation on $\Z^d$, and define a perfect matching between open and closed vertices in a way that is a deterministic equivariant function of the configuration. We want to find such matching rules that make the…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We give a simultaneous generalization of exact categories and triangulated categories, which is suitable for considering cotorsion pairs, and which we call extriangulated categories. Extension-closed, full subcategories of triangulated…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
Hierarchical clustering is a critical task in numerous domains. Many approaches are based on heuristics and the properties of the resulting clusterings are studied post hoc. However, in several applications, there is a natural cost function…
In purely repulsive, $C_{4v}$-symmetric Hubbard clusters a correlation effect produces an effective two-body attraction and pairing; the key ingredient is the availability of W=0 pairs, that is, two-body solutions of appropriate symmetry.…
The resonance states embedded in the three-cluster continuum of 6He and 6Be are obtained in the Algebraic Version of the Resonating Group Method. The model accounts for a correct treatment of the Pauli principle. It also provides the…
Parity-violating energies $E_{PV}$ of the $H_2X_2$ X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimized basis…
This study presents special cases of inconsistent pairwise comparisons PC matrices and analysis of their eigenvalue-based inconsistency index using mathematical methods. All studied special cases of PC matrices are Toeplitz matrices with…