Now showing items 1-20 of 394

    • Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods 

      Dutta, Antara; Sherrill, C. David (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-01)
      Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH₄ by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, ...
    • A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks 

      Abrams, Micah L.; Sherrill, C. David (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-01)
      We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark–Malmqvist– Roos atomic natural orbital ~ANO! basis sets ...
    • Transmission characteristics of long-period fiber gratings having arbitrary azimuthal/radial refractive index variations 

      Anemogiannis, E.; Glytsis, Elias N.; Gaylord, Thomas K. (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers ; Optical Society of America, 2003-01)
      A numerical method is presented for determining the transmittance of long-period (LP) fiber-gratings having arbitrary azimuthal/radial refractive index variations. The method uses coupled- mode theory and includes both the ...
    • Chip-to-Module Interconnections Using "Sea of Leads" Technology 

      Bakir, Muhannad S.; Reed, Hollie A.; Mulé, Anthony V.; Jayachandran, Joseph Paul; Kohl, Paul A.; Martin, Kevin P.; Gaylord, Thomas K.; Meindl, James D. (Georgia Institute of TechnologyMaterials Research Society, 2003-01)
      The drive toward higher density and higher performance in integrated circuits creates a need to keep interconnects short and eliminate layers of packaging. In this article, we propose a novel, ultrahigh-density (exceeding ...
    • Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation 

      Cheng, Y. C.; Silbey, R. J.; da Silva Filho, Demetrio A.; Calbert, J. P.; Cornil, Jerome; Brédas, Jean-Luc (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-02)
      Quantum-chemical calculations coupled with a tight binding band model are used to study the charge carrier mobilities in oligoacene crystals. The transfer integrals for all nonzero interactions in four crystalline oligoacenes ...
    • Low-density parity-check codes for volume holographic memory systems 

      Pishro-Nik, Hossein; Rahnavard, Nazanin; Ha, Jeongseok; Fekri, Faramarz; Adibi, Ali (Georgia Institute of TechnologyOptical Society of America, 2003-02)
      We investigate the application of low-density parity-check (LDPC) codes in volume holographic memory (VHM) systems. We show that a carefully designed irregular LDPC code has a very good performance in VHM systems. We ...
    • Quantum-well infrared photodetector structure synthesis: Methodology and experimental verification 

      Imam, Neena; Glytsis, Elias N.; Gaylord, Thomas K.; Choi, Kwong-Kit; Newman, Peter G.; Detter-Hoskin, Lisa (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers, 2003-03)
    • The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation 

      Valeev, Edward F.; Sherrill, C. David (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-03)
      We report on evaluation of the diagonal Born–Oppenheimer correction (DBOC) to the electronic energy with Hartree–Fock (HF) and conventional correlated wave functions for general molecular systems. Convergence of both HF ...
    • Global optimization of sensitivity and dynamic range for two-center holographic recording 

      Momtahan, Omid; Adibi, Ali (Georgia Institute of TechnologyOptical Society of America, 2003-03)
      The performance of two-center holographic recording is theoretically studied and described in detail. We present a systematic method for global optimization of two-center holographic recording. Whereas the method presented ...
    • Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization 

      Cornil, Jerome; Gueli, I.; Dkhissi, A.; Sancho-García, J. C.; Hennebicq, Emmanuelle; Calbert, J. P.; Lemaur, V.; Beljonne, David; Brédas, Jean-Luc (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-04)
      We report a detailed quantum-chemical characterization of the electronic and optical properties of polyfluorene chains and compare them to those in copolymers containing alternating fluorene and benzothiadiazole or ...
    • Wideband measurements of angle and delay dispersion for outdoor and indoor peer-to-peer radio channels at 1920 MHz 

      Durgin, Gregory D.; Kukshya, Vikas; Rappaport, Theodore S. (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers, 2003-05)
      This paper presents spatio-temporal measurements for the peer-to-peer radio channel at a center frequency of 1920 MHz with 140 MHz of radio-frequency bandwidth. The measurements were taken using a spread-spectrum channel ...
    • A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? 

      Sears, John S.; Sherrill, C. David; Krylov, Anna I. (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-05)
      Spin-complete versions of the spin-flip configuration-interaction-singles (SF-CIS) approach have been investigated to determine the impact of making the wave function an eigenfunction of Sˆ². The method has been implemented ...
    • On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies 

      Valeev, Edward F.; Allen, Wesley D.; Hernandez, Rigoberto; Sherrill, C. David; Schaefer, Henry F. (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-05)
      For selected first- and second-row atoms, correlation-optimized Gaussian k functions have been determined and used in the construction of septuple-ζ basis sets for the correlation-consistent cc-pVXZ and aug-cc-pVXZ series. ...
    • Microjet cooling devices for thermal management of electronics 

      Kercher, Dan S.; Lee, Jeong-Bong; Brand, Oliver; Allen, Mark G.; Glezer, Ari (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers, 2003-06)
      This research is an effort to demonstrate the applicability of miniaturized synthetic jet (microjet) technology to the area of thermal management of microelectronic devices. Synthetic jets are jets which are formed from ...
    • QCM viscometer for bioremediation and microbial activity monitoring 

      Gee, Wesley A.; Ritalahti, Kirsti M.; Hunt, William D.; Löffler, Frank E. (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers, 2003-06)
      A quartz crystal microbalance has been used to monitor the polymer production of a bacterial population in liquid medium. The increasing amount of produced polymer corresponds to an increase in the viscosity of the ...
    • Time-dependent signatures of acoustic wave biosensors 

      Hunt, William D.; Stubbs, Desmond D.; Lee, Sang-Hun (Georgia Institute of TechnologyInstitute of Electrical and Electronics Engineers, 2003-06)
      Acoustic wave devices coated with a biolayer represent one biosensor approach for the detection of medically relevant biomolecules. In a typical application, the acoustic wave device is connected in an oscillator circuit, ...
    • Comparison of transmission and the 90-degree holographic recording geometry 

      Yang, Yunping; Adibi, Ali; Psaltis, Demetri (Georgia Institute of TechnologyOptical Society of America, 2003-06)
      We compare the system performances of two holographic recording geometries using iron-doped lithium niobate: the 90-degree and transmission geometry. We find that transmission geometry is better because the attainable ...
    • General methods for designing single-mode planar photonic crystal waveguides in hexagonal lattice structures 

      Wu, N.; Javanmard, M.; Momeni, Babak; Soltani, Mohammad; Adibi, Ali; Xu, Yong; Lee, Reginald K. (Georgia Institute of TechnologyOptical Society of America, 2003-06)
      We systematically investigate and compare general methods of designing single mode photonic crystal waveguides in a two-dimensional hexagonal lattice of air holes in a dielectric material. We apply the rather general methods ...
    • Photodegradation of selected pi-conjugated electro-optic chromophores 

      Galvan-Gonzalez, A.; Belfield, Kevin D.; Stegeman, G. I.; Canva, M.; Marder, Seth R.; Staub, K.; Levina, G.; Twieg, R. J. (Georgia Institute of TechnologyAmerican Institute of Physics, 2003-07)
      The photodegradation properties of six electro-optic chromophores in guest-host polymer formats were measured as a function of wavelength throughout the visible and up to 1.3 μm in the near infrared. The chromophore structure ...
    • Interaction potential and hopping dynamics governing sliding friction 

      Riedo, Elisa; Gnecco, Enrico; Bennewitz, R.; Meyer, E.; Brune, Harald (Georgia Institute of TechnologyAmerican Physical Society, 2003-08)
      The friction force on a nanometer-sized tip sliding on a surface is related to the thermally activated hopping of the contact atoms on an effective atomic interaction potential. A general analytical expression relates the ...