Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userLong-time and unitary properties of semiclassical initial value representations
296
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
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.
rate research
Read More
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.
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.
We demonstrate that the (s-wave) geometric spectrum of the Efimov energy levels in the unitary limit is generated by the radial motion of a primitive periodic orbit (and its harmonics) of the corresponding classical system. The action of the primitive orbit depends logarithmically on the energy. It is shown to be consistent with an inverse-squared radial potential with a lower cut-off radius. The lowest-order WKB quantization, including the Langer correction, is shown to reproduce the geometric scaling of the energy spectrum. The (WKB) mean-squared radii of the Efimov states scale geometrically like the inverse of their energies. The WKB wavefunctions, regularized near the classical turning point by Langers generalized connection formula, are practically indistinguishable from the exact wave functions even for the lowest ($n=0$) state, apart from a tiny shift of its zeros that remains constant for large $n$.
The quantizer-dequantizer formalism is developed for mean value and probability representation of qubits and qutrits. We derive the star-product kernels providing the possibility to derive explicit expressions of the associative product of the symbols of the density operators and quantum observables for qubits. We discuss an extension of the quantizer-dequantizer formalism associated with the probability and observable mean-value descriptions of quantum states for qudits.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
