Alexander Gaenko

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This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface(More)
Component interfaces, as advanced by the Common Component Architecture (CCA), enable easy access to complex software packages for high-performance scientific computing. A recent focus has been incorporating support for computational quality of service (CQoS), or the automatic composition, substitution, and dynamic reconfiguration of component applications.(More)
Although high-performance computing has always been about efficient application execution, both energy and power consumption have become critical concerns owing to their effect on operating costs and failure rates of large-scale computing platforms. Modern microprocessors are equipped with the capabilities to reduce their power consumption using techniques(More)
The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to(More)
Modern supercomputing platform designers are becoming increasingly aware of the operational costs and reliability issues, which are rising due to high power consumption of such systems. At the same time, high-performance application developers are taking pro-active steps towards less energy consumption without a significant performance loss. One way to(More)
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