16,022 research outputs found

    Scaled Spectroscopy of 1Se and 1Po Highly Excited States of Helium

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    In this paper, we examine the properties of the 1Se and 1Po states of helium, combining perimetric coordinates and complex rotation methods. We compute Fourier transforms of quantities of physical interest, among them the average of the operator cos(theta_12), which measures the correlation between the two electrons. Graphs obtained for both 1Se and 1Po states show peaks at action of classical periodic orbits, either "frozen planet" orbit or asymmetric stretch orbits. This observation legitimates the semiclassical quantization of helium with those orbits only, not just for S states but also for P states, which is a new result. To emphasize the similarity between the S and P states we show wavefunctions of 1Po states, presenting the same structure as 1Se states, namely the "frozen planet" and asymmetric stretch configurations.Comment: revtex 15 pages with 6 figures, 2 figures (large) are available on request at email address [email protected]. to appear in J. Phys. B (April 98

    Measuring Multi-Configurational Character by Orbital Entanglement

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    One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement based multi-configurational diagnostic termed Zs(1)Z_{s(1)}. The correspondence of orbital entanglement and static (or nondynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1)Z_{s(1)} diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalization group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.Comment: 8 pages, 2 figure, 3 table

    Control of quantum phenomena: Past, present, and future

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    Quantum control is concerned with active manipulation of physical and chemical processes on the atomic and molecular scale. This work presents a perspective of progress in the field of control over quantum phenomena, tracing the evolution of theoretical concepts and experimental methods from early developments to the most recent advances. The current experimental successes would be impossible without the development of intense femtosecond laser sources and pulse shapers. The two most critical theoretical insights were (1) realizing that ultrafast atomic and molecular dynamics can be controlled via manipulation of quantum interferences and (2) understanding that optimally shaped ultrafast laser pulses are the most effective means for producing the desired quantum interference patterns in the controlled system. Finally, these theoretical and experimental advances were brought together by the crucial concept of adaptive feedback control, which is a laboratory procedure employing measurement-driven, closed-loop optimization to identify the best shapes of femtosecond laser control pulses for steering quantum dynamics towards the desired objective. Optimization in adaptive feedback control experiments is guided by a learning algorithm, with stochastic methods proving to be especially effective. Adaptive feedback control of quantum phenomena has found numerous applications in many areas of the physical and chemical sciences, and this paper reviews the extensive experiments. Other subjects discussed include quantum optimal control theory, quantum control landscapes, the role of theoretical control designs in experimental realizations, and real-time quantum feedback control. The paper concludes with a prospective of open research directions that are likely to attract significant attention in the future.Comment: Review article, final version (significantly updated), 76 pages, accepted for publication in New J. Phys. (Focus issue: Quantum control
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