相关论文: Configuration Interaction Singles with Spin-Orbit …
We investigate the Landau-Zener (LZ) process in spin-orbit coupled systems of single or multiple two-level (spin-$\frac{1}{2}$) particles. The coupling between internal spin states and external vibrational states, a simple spin-orbit…
We study the dynamics of the non-classical correlations for few atom systems in the presence of strong interactions for a number of recently developed adiabatic state preparation protocols. We show that entanglement can be created in a…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
The fragmentation dynamics of predissociative SO2(C1B2) is investigated on an accurate adiabatic potential energy surface (PES) determined from high level ab initio data. This singlet PES features non-C2v equilibrium geometries for SO2,…
We report the observation of tunable spin-orbit coupling (SOC) for ultracold $^{87}$Rb atoms in hyperfine spin-1 states. Different from most earlier experiments where atomic SOC of pseudo-spin-1/2 are synthesized with Raman coupling lasers,…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously derived from the orbital quantum classical…
Biexcitonic states govern singlet fission, triplet-triplet and exciton-exciton annihilation, yet a unified understanding of how these processes compete within a shared electronic manifold remains elusive. We outline a conceptual framework…
Non-adiabatic quantum effects, often experimentally observed in semiconductors nano-devices such as single-electron pumps operating at high frequencies, can result in undesirable and uncontrollable behaviour. However, when combined with the…
The work presents a simple formalism which proposes an estimate of the ground state energy from a single reference function. It is based on a perturbative expansion but leads to non linear coupled equations. It can be viewed as well as a…
Spin-orbit coupled bosons can exhibit rich equilibrium phases at low temperature and in the presence of particle-particle interactions. In the case with a 1D synthetic spin-orbit interaction, it has been observed that the ground state of a…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
Combining first-principles calculations and spin- and angle-resolved photoemission spectroscopy measurements, we identify the helical spin textures for three different Dirac cone states in the interfaced systems of a 2D topological…
This paper investigates the possible use of the Hyperspherical Adiabatic basis in the description of scattering states of a three-body system. In particular, we analyze a 1+2 collision process below the three-body breakup. The convergence…
We demonstrate the emergence of the non-Abelian geometric potentials and thus the three-dimensional (3D) spin-orbit coupling (SOC) for ultracold atoms without using the laser beams. This is achieved by subjecting an atom to a periodic…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
We study exchange coupling in Si double quantum dots, which have been proposed as suitable candidates for spin qubits due to their long spin coherence times. We discuss in detail two alternative schemes which have been proposed for…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
We study the parametric chiral dynamics of atoms under dissipative spin-orbital-angular-momentum coupling (SOAMC). With atoms confined in the ring-shaped potential of the Laguerre-Gaussian Raman beams, the SOAMC not only couples the atomic…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…