Srinivasan Iyengar

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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)
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)
Heating, ventilation, and air conditioning (HVAC) accounts for over 50% of a typical home's energy usage. A thermostat generally controls HVAC usage in a home to ensure user comfort. In this paper, we focus on making existing "dumb" programmable thermostats smart by applying energy analytics on smart meter data to infer home occupancy patterns and compute(More)
We discuss hybrid quantum-mechanics/molecular-mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) generalizations to our recently developed quantum wavepacket ab initio molecular dynamics methodology for simultaneous dynamics of electrons and nuclei. The approach is a synergy between a quantum wavepacket dynamics, ab initio molecular dynamics,(More)
Despite the persistent need for appropriate volume of high utility data across all TCS projects, there was no economical, efficient, flexible, person-independent and reusable methodology for data generation and supporting tool available to satisfy this need. In this paper, we propose a novel, flexible methodology called Xplod for generation of any volume of(More)
A method of analysis is introduced to probe the spectral features obtained from ab initio molecular dynamics simulations. Here, the instantaneous mass-weighted velocities are projected onto irreducible representations constructed from discrete time translation groups comprising operations that invoke the time-domain symmetries (or periodic phase space(More)
Understanding the energy usage of buildings is crucial for policy-making, energy planning, and achieving sustainable development. Unfortunately, instrumenting buildings to collect energy usage data is difficult and all publicly available datasets typically include only a few hundred homes within a region. Due to their relatively small size, these datasets(More)
A dvances in computational power have greatly facilitated the successful implementation of large-scale computer simulations of biological assemblies and complex condensed phases. Researchers have developed numerous simulation techniques , but many of these share, at their core, the so-called molecular dynamics (MD) paradigm to simulate such systems. (See(More)
In a recent publication, we introduced a computational approach to treat the simultaneous dynamics of electrons and nuclei. The method is based on a synergy between quantum wave packet dynamics and ab initio molecular dynamics. Atom-centered density-matrix propagation or Born-Oppenheimer dynamics can be used to perform ab initio dynamics. In this paper,(More)
Electric vehicles (EV) are growing in popularity as a credible alternative to gas-powered vehicles. These vehicles require their batteries to be “fueled up” for operation. While EV charging has traditionally been grid-based, use of solar powered chargers has emerged as an interesting opportunity. These chargers provide clean electricity to(More)