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  • American Institute of Physics (AIP)  (70)
  • 2000-2004  (21)
  • 1990-1994  (49)
  • 1
    Electronic Resource
    Electronic Resource
    Companion equations for branes (2000)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 41 (2000), S. 4284-4292 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The quantum mechanical transition between a free particle Lagrangian and the Klein–Gordon field description of a free particle (particle-wave duality) is conjectured to extend to an analogous construction of relativistically invariant wave equations associated with strings and branes. Electromagnetic interactions in the two systems are discussed. It is emphasized that all integrable free field theories, including those of Dirac–Born–Infeld type, are associated with Lagrangians equivalent to divergences on the space of solutions of the equations of motion. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.533342
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  • 2
    Electronic Resource
    Electronic Resource
    Two-point quasifractional approximant in physics. Truncation error (1991)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 32 (1991), S. 1470-1477 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The quasifractional approximation method is developed in a systematic manner. This method uses simultaneously the power series, and at a second point, the asymptotic expansion. The usual form of the approximants is two or more rational fractions, in terms of a suitable variable, combined with auxiliary nonfractional functions. Coincidence in the singularities in the region of interest is pursued. Equal denominators in the rational fractions is required so that the solution of only linear algebraic equations is needed to determine the parameters of the approximant. An upper bound is obtained for the truncation error for a certain class of functions, which contains most of the functions for which this method has been applied so far. It is shown that quasifractional approximants can be derived as a mixed German and Latin polynomial problem in the context of Hermite–Padé approximation theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.529304
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  • 3
    Electronic Resource
    Electronic Resource
    Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1441-1449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have investigated the performance of the new optimized exchange functional (OPTX) developed by Handy and Cohen [Mol. Phys. 99, 403 (2001)] for predicting geometries, heats of reaction, and barrier heights for twelve organic reactions (six closed-shell and six radical). OPTX has been used in conjunction with, among others, the well-known Lee–Yang–Parr (LYP) correlational functional to form two new functionals, OLYP and O3LYP. These are similar to the well-established BLYP and B3LYP functionals, respectively, with OPTX replacing the standard Becke exchange functional, B88. Our results strongly support claims made by their developers that OLYP is superior to BLYP, and essentially renders it obsolete. The computed OLYP heats of reaction, barrier heights, and even molecular geometries (with larger basis sets), are comparable with, if not better than, the corresponding B3LYP values. The O3LYP functional is overall better than B3LYP, albeit not by much. Both OLYP and O3LYP are among the best functionals currently available; the performance of OLYP in particular is noteworthy given that this functional includes no exact exchange. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1485723
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  • 4
    Electronic Resource
    Electronic Resource
    Electric field induced instabilities at liquid/liquid interfaces (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2377-2381 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: External electric fields were used to amplify thermal fluctuations at the interface between two thin liquid films. Similar to the results shown previously for the enhancement of fluctuations at the polymer/air interface, interfacial fluctuations having a well-defined wavelength were enhanced with a characteristic growth rate. A simple theoretical framework to describe the experimental observations is presented. Both experiment and model calculation show a substantial reduction in feature size as a result of the change in surface/interfacial energy when going from the thin film to the bilayer case. Experimentally, features develop nearly 50 times faster for the bilayers in comparison to the polymer/air case. These results point to a simple route by which the nanoscopic feature can be easily and rapidly produced or replicated. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1338125
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  • 5
    Electronic Resource
    Electronic Resource
    Geometry optimization of large biomolecules in redundant internal coordinates (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6566-6572 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an improved version of our recent algorithm [B. Paizs, G. Fogarasi, and P. Pulay, J. Chem. Phys. 109, 6571 (1998)] for optimizing the geometries of large molecules. The approximate Cholesky factorization technique has been generalized to the case of redundant coordinates, and an alternative approach involving use of the B†B matrix in the iterative coordinate back transformation is described. The generalized full Cholesky factors of B†B are very sparse and the corresponding force and geometry transformations are fast and numerically stable, permitting us to apply this technique for internal coordinate geometry optimization of molecules containing thousands of atoms. As an example we present optimization data on alpha-helical alanine polypeptides, and various globular proteins. Results for the alanine polypeptides indicates that internal coordinate optimization is clearly superior to the first-order Cartesian optimization techniques generally used in force field calculations. The largest system investigated is alpha-helical Ac-(Ala)999-NH2 containing 9999 atoms, which was successfully optimized using less than a megaword of memory. Optimization of various globular proteins shows that our procedure can easily deal with highly redundant (including full primitive) coordinate sets. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1308551
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  • 6
    Electronic Resource
    Electronic Resource
    Erratum: "Polarization around an ion in a dielectric continuum with truncated electrostatic interactions" [J. Chem. Phys. 110, 10679 (1999)] (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2510-2511 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An error was made in the derivation of Eq. (25) for the integrated electric field. The error is corrected and the modified results reported. In general, the various truncation schemes show improved agreement with the Born model for solvent polarization. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.482073
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  • 7
    Electronic Resource
    Electronic Resource
    The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4098-4102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The accuracy and practicality of the Widom fictitious-particle insertion method for determining the chemical potential is tested for very inhomogeneous fluids in strong external potentials by a series of molecular dynamics computer simulations. The chemical potential determined in this way is found, as predicted, on an atomic scale to be independent of position in the fluid to a few percent even when the density varies by up to a factor 80. This severe test means that this method of determining chemical potential is established as reliable and accurate in any well-found computer simulation even when the system is very inhomogeneous.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467527
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  • 8
    Electronic Resource
    Electronic Resource
    The effect of grid quality and weight derivatives in density functional calculations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8894-8902 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full density functional geometry optimizations on hydrogen peroxide and heptane/dimethyl pentane using six different numerical grids are presented. The grids vary in quality and gradients are calculated (1) assuming a fixed grid and no weight derivatives, and (2) with full allowance for a "moving'' atom-centered grid and inclusion of the weight derivatives. The results clearly demonstrate that accurate energies and geometries can be obtained with around 3500 points per atom for medium-sized systems (up to say 30 atoms) without the necessity of including the weight derivatives. The latter only begin to influence the results for grids which are of insufficient quality to guarantee reliable values in any case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468081
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  • 9
    Electronic Resource
    Electronic Resource
    The "Compact Toroid Injection Experiment" tomographic imaging system (2000)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 71 (2000), S. 4119-4126 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The design, construction and operation of a tomographic imaging system on the Compact Toroid Injection Experiment is described. The system measures the total radiated power over energies from visible light up into the extreme ultraviolet. It then reconstructs two dimensional profiles from the data. The reconstruction routine is based on a method known as second order regularization which finds a compromise between smoothness and fit to the data. This method was found to have the best overall fidelity to test images. The hardware and overall reconstruction were calibrated using two different sources. First results from the system under real experimental conditions are presented. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318920
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  • 10
    Electronic Resource
    Electronic Resource
    The construction of a gas aggregation source for the preparation of size-selected nanoscale transition metal clusters (2000)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 71 (2000), S. 3178-3183 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The design and operation of a gas aggregation source is described. The source combines the attributes of high-temperature operation (enabling preparation of transition metal clusters), mass selection, ultrahigh vacuum compatibility, and transportability. This makes it ideally suited to in situ studies such as scanning tunneling microscope or synchrotron radiation experiments. Data are presented to illustrate the performance of the source; recent results obtained in synchrotron radiation studies are highlighted. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1304868
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