Related papers: General-order open-shell coupled-cluster method wi…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape…
We propose a scheme combining spin reflection positivity and generalized hole-particle and orbital transformations to characterize the symmetry properties of the ground state for some correlated electron models on bipartite lattices. In…
Massive higher spin fields are notoriously difficult to introduce interactions when they are described by symmetric (spin)-tensors. An alternative approach is to use chiral description that does not have unphysical longitudinal modes. For…
A method of cluster diagonalization in a systematically expanded Hilbert space is described. We discuss some applications of this procedure to models of high-T_c superconductors, like the t - J and one and three bands Hubbard models in two…
The cluster expansion formalism used in materials science is reconstructed on an axiomatic basis with the aims of clarifying underlying concepts and improving computational procedures, and without using conventional cluster functions.…
Symplectic integration methods based on operator splitting are well established in many branches of science. For Hamiltonian systems which split in more than two parts, symplectic methods of higher order have been studied in detail only for…
The complicated mesoscopic configurations of composite plate and shell structures requires a huge amount of computational overhead for directly simulating their mechanical problems. In this paper, a unified high-order multi-scale method,…
We study the phenomenon of cluster synchrony that occurs in ensembles of coupled phase oscillators when higher-order modes dominate the coupling between oscillators. For the first time, we develop a complete analytic description of the…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
We investigate dynamical symmetry enlargement in the half-filled SU(4) Hubbard chain using non-perturbative renormalization group and Quantum Monte Carlo techniques. A spectral gap is shown to open for arbitrary Coulombic repulsion $U$. At…
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…
The paper presents a first attempt to look at the peculiarities of open-shell systems from the viewpoint of spin-orbit coupling. Contrary to common opinion of a negligible role of the issue for light element molecules, presented in the…
Using maximally localized Wannier functions obtained from DFT calculations, we derive an effective Hubbard Hamiltonian for a bilayer of Sr$_3$Cr$_2$O$_7$, the $n=2$ member of the Ruddlesden-Popper Sr$_{n+1}$Cr$_n$O$_{3n+1}$ system. The…
We present a general form of the effective spin-chain model for strongly interacting atomic gases with an arbitrary spin in the one-dimensional(1D) traps. In particular, for high-spin systems the atoms can collide in multiple scattering…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
We study a spinor (two-component) Bose gas confined in a one-dimensional double-valley optical lattice which has a double-well structure in momentum space. Based on field theory analysis, it is found that spinor bosons in the double-valley…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Among the single-trajectory Gaussian-based methods for solving the time-dependent Schr\"{o}dinger equation, the variational Gaussian approximation is the most accurate one. In contrast to Heller's original thawed Gaussian approximation, it…
In recent years, a better understanding of the Monte Carlo method has provided us with many new techniques in different areas of statistical physics. Of particular interest are so called cluster methods, which exploit the considerable…