Related papers: Perturbational treatment of spin-orbit coupling fo…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…
We study the strong coupling limit of the extended Hubbard model in two dimensions. The model consists of hopping, on-site interaction, nearest-neighbor interaction, spin-orbit coupling and Zeeman spin splitting. While the study of this…
We describe the treatment of Rashba spin-orbit coupling (SOC) in interacting many-fermion systems within the auxiliary-field quantum Monte Carlo framework, and present a set of illustrative results. These include numerically exact…
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard…
We describe a coherent control technique for coupling electron spin states associated with semiconductor double-dot molecule to a microwave stripline resonator on a chip. We identify a novel regime of operation in which strong interaction…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
We present an extension of the dynamical cluster approximation (DCA) that incorporates Rashba spin-orbit coupling (SOC) to investigate the interplay between disorder, spin-orbit interaction, and nonlocal spatial correlations in disordered…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
We consider the full driven quantum dynamics of a qubit realized as spin of electron in a one-dimensional double quantum dot with spin-orbit coupling. The driving perturbation is taken in the form of a single half-period pulse of electric…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
In this work we experimentally study the efficiency of various dynamical decoupling sequences for suppressing decoherence of single as well as multiple quantum coherences on large spin-clusters. The system involves crystallites of a…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
Medium-scale ensembles of coupled qubits offer a platform for near-term quantum technologies including computing, sensing, and the study of mesoscopic quantum systems. Atom-like emitters in solids have emerged as promising quantum memories,…
This article presents an alternative formulation of quasi-degenerate perturbation theory (QDPT). The development results by simplifying established many-body (MB) techniques to systems of non-interacting particles (NIP). While the physical…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…