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In this contribution to Abraham Nitzan's Festschrift, we present a perspective of theoretical research over the years that has pointed to the potential of molecular processes to act as quantum information resources. Under appropriate…
The spin-crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this article, we explore the hybridization-induced spin-crossover in metal-organic…
We propose a scheme to realize quantum logic and entanglement for qutrit systems via state-dependent forces on trapped ions. By exploiting the laser-ion coupling in the presence of Coulomb interactions, the set of quantum gate operations…
We demonstrate tunable spin-spin couplings between trapped atomic ions, mediated by laser forces on multiple transverse collective modes of motion. A $\sigma_x \sigma_x$-type Ising interaction is realized between quantum bits stored in the…
Spin plays a key role in physical and chemical reactions, such as oxygen evolution and hydrogen evolution reactions (OER/HER); but the spin-activity correlation has remained unclear. Based on a transition metal (TM)-doped PtN2 monolayer…
Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…
We report on the implementation of quantum state tomography for an ensemble of Eu$^{3+}$ dopant ions in a \YSO crystal. The tomography was applied to a qubit based on one of the ion's optical transitions. The qubit was manipulated using…
he dynamical properties of quantum entanglement in a time-dependent three-level-trapped ion interacting with a laser field are studied in terms of the reduced-density linear entropy considering two specific initial states of the field.…
Quenches in an ion chain can create coherent superpositions of motional states across the linear-zigzag structural transition. The procedure has been described in [Phys. Rev. A 84, 063821 (2011)] and makes use of spin-dependent forces, so…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Spectral properties of the Hamiltonian function which characterizes a trapped ion are investigated. In order to study semiclassical dynamics of trapped ions, coherent state orbits are introduced as sub-manifolds of the quantum state space,…
With progress towards more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the…
The ground entanglement and thermal entanglement in quantum mixed spin chains consisting of two integer spins 1 and two half integer spins 1/2 arrayed as ${1/2}-{1/2}-1-1$ in a unit cell with antiferromagnetic nearest-neighbor couplings…
Spectral crowding of collective motional modes limits the fidelity of entangling interactions in trapped-ion quantum processors by inducing off-resonant coupling to spectator modes. We introduce a geometric-phase entangling interaction…
The dynamical properties of quantum entanglement in two three-level trapped ions interacting with a laser field are studied in terms of the negative eigenvalues of the partial transposition of the density operator. In contrast to the usual…
Electron heating and ionization dynamics in capacitively coupled radio frequency (RF) atmospheric pressure microplasmas operated in helium are investigated by Particle in Cell simulations and semi-analytical modeling. A strong heating of…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
A procedure is discussed for creating coherent superpositions of motional states of ion strings. The motional states are across the structural transition linear-zigzag, and their coherent superposition is achieved by means of spin-dependent…
The concept of spin-orbital entanglement on superexchange bonds in transition metal oxides is introduced and explained on several examples. It is shown that spin-orbital entanglement in superexchange models destabilizes the long-range (spin…