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Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Related publications (36)

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Effect of hole-shape irregularities on photonic crystal waveguides

Vincenzo Savona, Momchil Minkov

The effect of irregular hole shape on the spectrum and radiation losses of a photonic crystal waveguide is studied using Bloch-mode expansion. Deviations from a circular hole are characterized by a radius fluctuation amplitude and correlation angle. It is ...

Optical Society of America2012

Diffusion Bias-Compensated RLS Estimation Over Adaptive Networks

Ali H. Sayed

We study the problem of distributed least-squares estimation over ad hoc adaptive networks, where the nodes have a common objective to estimate and track a parameter vector. We consider the case where there is stationary additive colored noise on both the ...

IEEE2011

Diffusion-based bias-compensated RLS for distributed estimation over adaptive sensor networks

Ali H. Sayed

We present a diffusion-based bias-compensated recursive least squares (RLS) algorithm for distributed estimation in ad-hoc adaptive sensor networks where nodes cooperate to estimate a common deterministic parameter vector. It is assumed that both the regre ...

2011

A generalized-gradient approximation exchange hole model for dispersion coefficients

A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost- ...

American Institute of Physics2011

Diffusion LMS with communication constraints

Ali H. Sayed

Diffusion LMS is a distributed algorithm that allows a network of nodes to solve estimation problems in a fully distributed manner by relying solely on local interactions. The algorithm consists of two steps: a consultation step whereby each node combines ...

IEEE2010

System-Dependent Density Based Dispersion Correction

Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...

2010

Subnanometer translation of microelectromechanical systems measured by discrete Fourier analysis of CCD images

Martinus Gijs, Christophe Yamahata

In-plane linear displacements of microelectromechanical systems are measured with subnanometer accuracy by observing periodic micropatterns with a CCD camera attached to an optical microscope. The translation of the microstructure is retrieved from the vid ...

Institute of Electrical and Electronics Engineers2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Effects of noise in different approaches for the statistics of polariton condensates

Paolo Schwendimann, Antonio Quattropani, Davide Sarchi

The second-order correlation function of the polariton condensate is calculated within two different approaches. Both approaches qualitatively reproduce the deviations from the full coherence of the second-order correlation function that have been observed ...

2008

Steady-State Performance of Adaptive Diffusion Least-Mean Squares

Ali H. Sayed

We study the mean-square performance of a diffusion least mean-squares protocol proposed in recent work to address the problem of distributed estimation [1, 2]. By relying on energy conservation arguments [8] we derive closed form expressions for the mean- ...

IEEE2007