Related papers: General-order open-shell coupled-cluster method wi…
Based on the Kotliar-Ruckenstein slave-boson scheme we develop a configuration-interaction (CI) approach which is suitable to improve the energy of symmetry-broken saddle-point solutions. The theory is applied to spin-polaron states in the…
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…
This paper develops a comprehensive extension of the $\Lambda$-set framework for optimal control, introducing second-order $\Lambda$-sets and generalizing the theory to non-smooth, hybrid, and stochastic hybrid systems. We first establish…
Inspired by recent experiments on fully spin polarized Na clusters, we perform a systematic survey of neutral Na clusters at all conceivable spin polarizations. We study the impact of spin state on ionic configuration, on global shape, and…
We extend the stochastic GW (sGW) formalism to fully spin-polarized systems, encompassing both collinear and non-collinear spin configurations. For non-collinear systems-where Kohn-Sham states are complex two-component spinors-we develop a…
A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…
Using conformal field theory (CFT) arguments we derive an infinite number of constraints on the large spin expansion of the anomalous dimensions and structure constants of higher spin operators. These arguments rely only on analiticity,…
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of…
We present a novel mixed-spin cluster expansion method for a quasi-one-dimensional Haldane system with bond alternation. By mapping the s=1 antiferromagnetic spin model on square and cubic lattices to the equivalent mixed-spin model, we…
We present a new method to compute short-time expectation values in large collective spin systems with generic Markovian decoherence. Our method is based on a Taylor expansion of a formal solution to the equations of motion for Heisenberg…
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation of the point-group is…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
We present the results of our theoretical study on the effects of geometrical frustration and the interplay between spin and orbital degrees of freedom in vanadium spinel oxides $A$V$_2$O$_4$ ($A$ = Zn, Mg or Cd). Introducing an effective…
We provide an algorithm for evolving general spin-$s$ Gross-Pitaevskii / non-linear Schr\"odinger systems carrying a variety of interactions, where the $2s+1$ components of the `spinor' field represent the different spin-multiplicity…
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…
We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
Motivated by the largely unexplored domain of multi-polar ordered spin states in the Kitaev-Heisenberg (KH) systems we investigate the ground state dynamics of the spin-$\frac{1}{2}$ KH model, focusing on quadrupolar (QP) order in 2-leg…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of an oblique-basis shell-model theory. The method is applied to nuclei by combining traditional spherical shell-model states with SU(3) collective…