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showing 10 items of 201 documents
Closed-shell coupled-cluster theory with spin-orbit coupling
2008
A two-component closed-shell coupled-cluster (CC) approach using relativistic effective core potentials with spin-orbit coupling included in the post-Hartree-Fock treatment is proposed and implemented at the CC singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The latter invokes as an additional approximation the neglect of the occupied-occupied and virtual-virtual blocks of the spin-orbit coupling matrix in order to avoid the iterative N(7) steps in the treatment of triple excitations. The computational effort of the implemented two-component CC methods is about 10-15 times that of its corresponding nonrelat…
Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons
2018
We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to non-integrability of the system and hints on the possibility of quantum chaos emerging. Such a behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization…
Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling
2008
Gradients in closed-shell coupled-cluster (CC) theory with spin-orbit coupling included in the post Hartree-Fock treatment have been implemented at the CC singles and doubles (CCSD) level and at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The additional computational effort required in analytic energy-gradient calculations is roughly the same as that for ground-state energy calculations in the case of CCSD, and it is about twice in the case of CCSD(T) calculations. The structures, harmonic frequencies, and dipole moments of some heavy-element compounds have been calculated using the present analytic energy-gradient techniques including spin-orbit co…
Giant Negative Magnetoresistance Driven by Spin-Orbit Coupling at theLaAlO3/SrTiO3Interface
2015
The LaAlO3=SrTiO3 interface hosts a two-dimensional electron system that is unusually sensitive to the application of an in-plane magnetic field. Low-temperature experiments have revealed a giant negative magnetoresistance (dropping by 70%), attributed to a magnetic-field induced transition between interacting phases of conduction electrons with Kondo-screened magnetic impurities. Here we report on experiments over a broad temperature range, showing the persistence of the magnetoresistance up to the 20 K range—indicative of a single-particle mechanism. Motivated by a striking correspondence between the temperature and carrier density dependence of our magnetoresistance measurements we propo…
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
2007
A perturbative scheme for the treatment of electron-correlation effects on the diagonal Born-Oppenheimer correction (DBOC) is suggested. Utilizing the usual Moller-Plesset partitioning of the Hamiltonian formulas for first and second orders (termed as MP1 and MP2) are obtained by expanding the wave function in the corresponding coupled-cluster expressions for the DBOC[J. Gauss et al., J. Chem. Phys. 125, 144111 (2006)]. The obtained expressions are recast in terms of one- and two-particle density matrices in order to take advantage of existing analytic second-derivative implementations for many-body methods. Test calculations show that both MP1 and MP2 recover large fractions (on average 90…
Spin-orbit interaction in bremsstrahlung and its effect on the electron motion in a strong Coulomb field
2015
Linear polarization of bremsstrahlung x rays produced in collisions of longitudinally polarized 2.1-MeV electrons with gold atoms was studied using the Compton scattering technique. We observed that the angle of x-ray polarization is strongly correlated with the incoming electron polarization. This correlation reveals the dominance of the spin-orbit interaction in bremsstrahlung and indicates a striking effect of the electron spin on the electron motion in a strong Coulomb field. The results confirm the validity of the theoretical predictions in a computationally challenging energy regime.
Baryon decuplet in the chiral dynamics of Λ hyperons in nuclear matter
2007
6 pages, 5 figures.-- PACS nrs.: 21.80.+a; 21.65.+f; 13.75.Ev; 24.10.Cn.-- ISI Article Identifier: 000245332200063.-- ArXiv pre-print available at: http://arxiv.org/abs/nucl-th/0611082
Rashba spin-orbit-interaction-based quantum pump in graphene
2012
We present a proposal for an adiabatic quantum pump based on a graphene monolayer patterned by electrostatic gates and operated in the low-energy Dirac regime. The setup under investigation works in the presence of inhomogeneous spin-orbit interactions of intrinsic- and Rashba-type and allows to generate spin polarized coherent current. A local spin polarized current is induced by the pumping mechanism assisted by the spin-double refraction phenomenon.
Dynamics of H2 molecule driven by an ultra-short laser field
2004
We describe, using a semiclassical approach, the molecular dynamics of a one-dimensional H2 molecule interacting with a laser, beyond the Born–Oppenheimer approximation. We observe and discuss different molecular behaviors, such as ionization and dissociation.
LIF intensity distribution as a deperturbation tool: application to the fully-mixed A1Σ+–b3Π complex of NaRb
2005
Abstract The intensity distribution in the NaRb A 1 Σ + ( v A ′ = 16 , J ′ = 30 ; v A ′ = 18 , J ′ = 66 ) ∼ b 3 Π → X 1 Σ + ( v X ′ ′ = 2 ÷ 44 , J ′ ′ = J ′ ± 1 ) fluorescence series induced by diode laser excitation from the ground state have been measured and directly applied to restore adiabatic potential energy curve for the A-state of the fully-mixed A 1 Σ + – b 3 Π complex. Relative intensities in the long non-diagonal A → X progressions have been proved to be much less influenced by strong spin–orbit interaction than the corresponding term values of the fully coupled A 1 Σ + – b 3 Π complex.