Srinivasan S Iyengar

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A variety of energy management and analytics techniques rely on models of the power usage of a device over time. Unfortunately, the models employed by these techniques are often highly simplistic, such as modeling devices as simply being on with a fixed power usage or off and consuming little power. As we show, even the power usage of relatively simple(More)
Periodic distributed approximating functionals are proposed and used to obtain a coordinate representation for the adiabatically adjusting principal axis hyperspherical coordinate kinetic energy operator. The approach is tested and accurate results for adiabatic surface functions for the reaction F1H2→HF1H are calculated and compared to those of some(More)
A new methodology to perform hybrid empirical/ab-initio molecular dynamics is presented. The method combines the well-established hybrid ONIOM scheme with the recently developed ADMP (Atom-Centered Density Matrix Propagation) approach, where the one electron density matrix expanded in an atom-centered Gaussian basis set is propagated as electronic variables(More)
A generalization is presented here for a newly developed approach to ab initio molecular dynamics, where the density matrix is propagated with Gaussian orbitals. Including a tensorial fictitious mass facilitates the use of larger time steps for the dynamics process. A rigorous analysis of energy conservation is presented and used to control the deviation of(More)
We present a generalization for the atom-centered density matrix propagation (ADMP) approach to ab initio molecular dynamics that allows for a quantum-mechanical treatment of the nuclear degrees of freedom while adiabatically time-propagating the electronic degrees of freedom. This generalization uses the Bohmian approach to quantum mechanics. The regular(More)
We present a rigorous analysis of the primitive Gaussian basis sets used in the electronic structure theory. This leads to fundamental connections between Gaussian basis functions and the wavelet theory of multiresolution analysis. We also obtain a general description of basis set superposition error which holds for all localized, orthogonal or(More)
The popularity of rooftop solar for individual homes continues to rise rapidly. However, techniques for accurately forecasting solar generation are critical to fully exploiting the benefits of such locally-generated solar energy. In this paper, we present SolarCast, a cloud-based web service, which automatically generates models that provide customized(More)
We have used finite temperature ab initio molecular dynamics simulations in conjunction with computation of critical quantum nuclear effects to probe the differences between single-photon argon tagged action spectral results and infrared multiple-photon dissociation experiments for a proton bound molecular ion system. We find that the principal difference(More)
We study the hydrogen tunneling problem in a model system that represents the active site of the biological enzyme, soybean lipoxygenase-1. Toward this, we utilize quantum wavepacket dynamics performed on potential surfaces obtained by using hybrid density functional theory under the influence of a dynamical active site. The kinetic isotope effect is(More)
We report on two patients with fracture of a modular, tapered and distally fixed, uncemented titanium revision hip stem, not previously described. A failure analysis revealed that the cause of the fractures was the development of fatigue cracks in the mid-stem cobalt-chromium modular junction ending in corrosion-fatigue failure. No material defects or(More)