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  • 1
    Electronic Resource
    Electronic Resource
    Proper construction of ab initio global potential surfaces with accurate long-range interactions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 3960-3968 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,∞) yields a set of exact linear relations between dispersion (multipolar) coefficients and PES data points at finite internuclear separations. Consequently, given a combined set of ab initio data and the values of dispersion (multipolar) coefficients, the potential interpolation problem subject to long-range interaction constraints can be solved to render globally smooth, asymptotically accurate ab initio potential energy surfaces. Very good results have been obtained for the one-dimensional He–He potential curve and the two-dimensional Ne–CO PES. The construction of the Ne–CO PES was facilitated by invoking a new reproducing kernel for the angular coordinate based on the optimally stable and shape-preserving Bernstein basis functions. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1288268
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  • 2
    Electronic Resource
    Electronic Resource
    Incorporating physical implementation concerns into closed loop quantum control experiments (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10841-10848 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In quantum control experiments, it is desirable to build features into the field that address physical concerns such as simplicity, robustness, dynamical coherence, power expenditure, etc. With a judicious choice for the cost functional, it is possible to incorporate such secondary features into the field, often without altering the experimental procedure or apparatus. Through simulated closed-loop population transfer experiments, we demonstrate the benefit of carefully designed cost functionals. As specific examples, we address two common physical concerns: removing extraneous structure from the control pulse and finding robust fields. Removing unnecessary field components is critical if information about the mechanism is to be interpreted from the structure of the optimal pulse. Robust fields produce a stable outcome despite noise in the field and, perhaps, environmental inhomogeneities in the quantum system as is typical of condensed phase experiments. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1326905
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  • 3
    Electronic Resource
    Electronic Resource
    Driving wave packet recurrences with optimally modulated laser pulses (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 5081-5090 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the weak-field limit, laser pulses optimized to induce vibrational wave packet recurrences in excited state potentials were calculated for Morse oscillators and for a real system [the X 1Σ+ and A 3Π(1) states of IBr]. The performance of the optimized pulses was studied via simulated wave packet propagation. Such optimal light fields may be computationally generated given only the form of the electronic potential surfaces, knowledge of the particular ground state supplying population, and simple molecular constants. Thus it should be possible to use the modulation of light fields experimentally optimized to achieve recurrences in order to obtain substantial information regarding previously uncharacterized potential surfaces in both diatomic and polyatomic molecules. Moreover, it should be possible to generalize this approach to the strong-field limit. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481062
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  • 4
    Electronic Resource
    Electronic Resource
    Multicomponent semiconductor material discovery guided by a generalized correlated function expansion (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 10640-10651 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A correlated function expansion (CFE) is presented to systematically sample an N-dimensional dual composition-processing variable space to efficiently guide the laboratory discovery complex materials with desirable properties. The CFE breaks down the material properties in terms of the independent, pair and higher order cooperative roles of the composition-processing variables. The CFE is expected to rapidly converge in the N-dimensional space of variables to specify (1) minimally sized hierarchical libraries of materials, and (2) how to utilize the observed properties of the library members to rapidly estimate the material properties throughout the entire composition-processing variable space. As an illustration the material properties (i.e., alloy bond length and the direct optical band gap E0) over the full composition space of the multicomponent semiconductor alloys, GaxIn1−xPyAs1−y, GaxIn1−xAsySb1−y, and GaxIn1−xPySbzAs1−y−z, are expressed through the CFE in terms of existing ternary experimental data. Band gap experimental results for GaxIn1−xPyAs1−y lattice matched to InP and for GaxIn1−xAsySb1−y lattice matched to GaSb are in good agreement with the CFE estimates from ternary input data alone. The alloy GaxIn1−xPySbzAs1−y−z is found to provide more diverse opportunities to achieve desired band gaps while still maintaining the lattice matching conditions by controlling the concentration of Sb at the anion site. For even broader classes of materials the CFE is generic tool designed to guide laboratory syntheses to aid in the discovery of new materials with desired properties. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480417
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  • 5
    Electronic Resource
    Electronic Resource
    Noniterative algorithms for finding quantum optimal controls (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7142-7152 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Iterative methods are generally necessary for solving the design equations to identify optimal quantum controls. Since iteration can be computationally intensive, it is significant to develop good approximate noniterative methods. In this paper we present noniterative techniques for achieving quantum optimal control over the expectation value of positive semidefinite operators. The noniterative methods are characterized by an order index. Zeroth-order methods involving no feedback from the objective are generally found to be inadequate. A proposed first-order noniterative algorithm is expected to often be a good approximation. Numerical tests verify the noniterative capabilities of the algorithm. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478618
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  • 6
    Electronic Resource
    Electronic Resource
    A rapid monotonically convergent iteration algorithm for quantum optimal control over the expectation value of a positive definite operator (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 385-391 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new iteration method is presented for achieving quantum optimal control over the expectation value of a positive definite operator. Theoretical analysis shows that this new algorithm exhibits quadratic and monotonic convergence. Numerical calculations verify that for this new algorithm, within a few steps, the optimized objective functional comes close to its converged limit. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476575
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  • 7
    Electronic Resource
    Electronic Resource
    Determination of rate constants for butene isomerization by a temporal inversion method (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2845-2852 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The determination of rate constants for chemical reaction systems is of considerable practical importance. This paper introduces a temporal inversion method for parameter identification of dynamical systems, and butene isomerization is used to illustrate the method. The rate constants are artificially treated as temporal functions and an explicit equation describing the time evolution of the rate constants is obtained by minimizing the error along the reaction course. With appropriate experimental data the unknown rate constants are guided from arbitrary initial values to their best values for the available experiments at the final time. The method leads to an iterative algorithm. Numerical results show that accurate estimates of all the rate constants can be obtained. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474643
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  • 8
    Electronic Resource
    Electronic Resource
    Determination of diabatic coupling potentials from the inversion of laboratory inelastic scattering data: Application to C4++He→C2++He2+ (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 6548-6551 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Experimental inelastic cross section data are used to successfully recover the diabatic coupling potential for the C4++He system via a general iterative inversion algorithm based on first-order functional sensitivity analysis and Tikhonov regularization. The coupling potential was found to converge to a curve with a distinctly different shape from that of an earlier fitted-parameter model potential. Cross sections calculated from the new potential reproduce the relative heights and shapes of the peaks in the experimental cross sections much better than those obtained from the parametrized potential. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473654
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  • 9
    Electronic Resource
    Electronic Resource
    Parametric and Molecular Structural Relationships of Dipeptides (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 11204-11212 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100094a031
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  • 10
    Electronic Resource
    Electronic Resource
    Sensitivity Analysis of a Two-Dimensional Square Lattice Model of Protein Folding (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 3379-3386 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100010a057
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