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Register a new userSemiclassical initial value calculations of collinear helium atom
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Semiclassical calculations using the Herman-Kluk initial value treatment are performed to determine energy eigenvalues of bound and resonance states of the collinear helium atom. Both the $eZe$ configuration (where the classical motion is fully chaotic) and the $Zee$ configuration (where the classical dynamics is nearly integrable) are treated. The classical motion is regularized to remove singularities that occur when the electrons collide with the nucleus. Very good agreement is obtained with quantum energies for bound and resonance states calculated by the complex rotation method.
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We numerically compare the semiclassical ``frozen Gaussian Herman-Kluk propagator [Chem. Phys. 91, 27 (1984)] and the ``thawed Gaussian propagator put forward recently by Baranger et al. [J. Phys. A 34, 7227 (2001)] by studying the quantum dynamics in some nonlinear one-dimensional potentials. The reasons for the lack of long time accuracy and norm conservation in the latter method are uncovered. We amend the thawed Gaussian propagator with a global harmonic approximation for the stability of the trajectories and demonstrate that this revised propagator is a true alternative to the Herman-Kluk propagator with similar accuracy.
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment even for Fermi resonant states. The computational demands of the method are comparable to those of classical single-trajectory calculations, while describing uniquely quantum features such as the zero-point energy and Fermi resonances. By propagating the nuclear degrees of freedom using first-principles Born-Oppenheimer molecular dynamics, the stability of the method presented is improved considerably when compared to dynamics carried out using fitted potential energy surfaces and numerical derivatives.
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian to treat electronic and nuclear degrees of freedom (dofs) within a consistent dynamic framework. We introduce an efficient symplectic integration scheme, the MInt algorithm, for numerical time-evolution of the nuclear and electronic phase space variables as well as the Monodromy matrix, under the non-separable MMST Hamiltonian. We then calculate the probability of transmission through a curve-crossing in model two-level systems and show that in the quantum limit MQC-IVR is in good agreement with the exact quantum results, whereas in the classical limit the method yields results in keeping with mean-field approaches like the Linearized Semiclassical IVR. Finally, exploiting the ability of MQC-IVR to quantize different dofs to different extents, we present a detailed study of the extents to which quantizing the nuclear and electronic dofs improves numerical convergence properties without significant loss of accuracy.
Strong interaction between the light field and an atom is often achieved with cavities. Recent experiments have used a different configuration: a propagating light field is strongly focused using a system of lenses, the atom being supposed to sit at the focal position. In reality, this last condition holds only up to some approximation; in particular, at any finite temperature, the atom position fluctuates. We present a formalism that describes the focalized field and the atom sitting at an arbitrary position. As a first application, we show that thermal fluctuations do account for the extinction data reported in M. K. Tey et al., Nature Physics 4, 924 (2008).
A Sagnac atom interferometer can be constructed using a Bose-Einstein condensate trapped in a cylindrically symmetric harmonic potential. Using the Bragg interaction with a set of laser beams, the atoms can be launched into circular orbits, with two counterpropagating interferometers allowing many sources of common-mode noise to be excluded. In a perfectly symmetric and harmonic potential, the interferometer output would depend only on the rotation rate of the apparatus. However, deviations from the ideal case can lead to spurious phase shifts. These phase shifts have been theoretically analyzed for anharmonic perturbations up to quartic in the confining potential, as well as angular deviations of the laser beams, timing deviations of the laser pulses, and motional excitations of the initial condensate. Analytical and numerical results show the leading effects of the perturbations to be second order. The scaling of the phase shifts with the number of orbits and the trap axial frequency ratio are determined. The results indicate that sensitive parameters should be controlled at the $10^{-5}$ level to accommodate a rotation sensing accuracy of $10^{-9}$ rad/s. The leading-order perturbations are suppressed in the case of perfect cylindrical symmetry, even in the presence of anharmonicity and other errors. An experimental measurement of one of the perturbation terms is presented.
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