Related papers: Configuration Interaction Singles with Spin-Orbit …
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets in order to obtain a simple formula valid for any…
The use of the nuclear spins surrounding electron spin qubits as quantum registers and long-lived memories opens the way to new applications in quantum information and biological sensing. Hence, there is a need for generic and robust forms…
This article explore the behavior of singlet pairs in Inorganic crystals and take the Ti-Ti and Bi-Bi dimer for example, including the transition in critical temperture by directly or indirectly. Through the analysis, It is proposed that…
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-C6D5). The vibronic interactions, which…
Universal single-qubit operations based on purely geometric phase factors in adiabatic processes are demonstrated by utilizing a four-level system in a trapped single $^{40}$Ca$^+$ ion connected by three oscillating fields. Robustness…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
We investigate the ground state and dynamics of one-dimensional spin-orbit coupled (SOC) quantum droplets within the extended Gross-Pitaevskii approach. As the SOC wavenumber increases, stripe droplet patterns emerge, with a flat-top…
We discuss a general scheme for creating atomic spin-orbit coupling (SOC) such as the Rashba or Dresselhaus types using magnetic-field-gradient pulses. In contrast to conventional schemes based on adiabatic center-of-mass motion with atomic…
We propose a simple construction of shortcuts to adiabaticity tracking instantaneous stationary states in classical spin systems without knowing tracked stationary states. In our construction, control fields of counter-diabatic driving are…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
We present a general method for studying coupled qubits driven by adiabatically changing external parameters. Extended calculations are provided for a two-bit Hamiltonian whose eigenstates can be used as logical states for a quantum CNOT…
With octahedrally coordinated $t_{\rm 2g}$ orbitals which are active at filling $n=2$, the $\rm Sr_2CrO_4$ compound exhibits rich interplay of spin-orbital physics with tetragonal distortion induced crystal field tuning by external agent…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
We present a theory of spin and orbital physics in the A-site spinel compound FeSc2S4, which experimentally exhibits a broad "spin-orbital liquid" regime. A spin-orbital Hamiltonian is derived from a combination of microscopic consideration…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
Adiabatic processes in the quantum Ising model and the anisotropic Heisenberg model are discussed. The adiabatic processes are assumed to consist in the slow variation of the strength of the magnetic field that environs the spin-systems.…
Spin-orbit coupling (SOC), the interaction between the spin and momentum of a quantum particle, is crucial for many important condensed matter phenomena. The recent experimental realization of SOC in neutral bosonic cold atoms provides a…
We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the…
Preserving quantum coherence with the increase of a system's size and complexity is a major challenge. Molecules, with their diverse sizes and complexities and many degrees of freedom, are an excellent platform for studying the transition…