Related papers: Perturbational treatment of spin-orbit coupling fo…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
We use the coupled cluster method (CCM) to study the ground-state properties and lowest-lying triplet excited state of the spin-half {\it XXZ} antiferromagnet on the square lattice. The CCM is applied to it to high orders of approximation…
It is shown that the single-particle spin-orbit coupling terms, which---in the cold atom context---are associated with synthetic gauge fields, can significantly and non-trivially modify the phase accumulation at small interparticle…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
The perturbation theory is developed based on small parameters which naturally appear in solid state quantum computation. We report the simulations of the dynamics of quantum logic operations with a large number of qubits (up to 1000). A…
We classify the magnetic ground states of a 2D lattice of localized magnetic moments which are coupled to a superconducting substrate with Rashba-spin-orbit coupling. We discover a rich magnetic phase diagram with surprisingly complex…
Molecular spin qudits offer an attractive platform for quantum memory, combining long coherence times with rich multi-level spin structures. Terbium bis(phthalocyaninato) (TbPc$_2$) exemplifies such systems, with demonstrated quantum…
We devise a non-Hermitian Rayleigh-Schroedinger perturbation theory for the single- and the multireference case to tackle both the many-body problem and the decay problem encountered, for example, in the study of electronic resonances in…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution $E^{(2)}$ within multireference perturbation theory (MRPT) is presented. The idea at the heart of our hybrid scheme --- based on a…
Long-distance two-qubit coupling, mediated by a superconducting resonator, is a leading paradigm for performing entangling operations in a quantum computer based on spins in semiconducting materials. Here, we demonstrate a novel,…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
In a full-scale quantum computer with a fault-tolerant architecture, having scalable, long-range interaction between qubits is expected to be a highly valuable resource. One promising method of achieving this is through the light-matter…
We present a comprehensive study of two single-reference approaches to singlet biradicaloids. These two approaches are based on the recently developed regularized orbital-optimized M{\o}ller-Plesset method ($\kappa$-OOMP2). The first…
We introduce a spin-interference device that comprises a quantum ring (QR) with three embedded quantum point contacts (QPCs) and study theoretically its spin transport properties in the presence of Rashba spin-orbit interaction. Two of the…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
In many cases, the relativistic spin-orbit (SO) interaction is regarded to be small and can be treated using perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron…
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
Spin-orbit coupling characterizes quantum systems such as atoms, nuclei, hypernuclei, quarkonia, etc., and is essential for understanding their spectroscopic properties. Depending on the system, the effect of spin-orbit coupling on shell…