Efficient Predictions of Excited State for Nanomaterials Using Aces 3 and 4
Technical Report,21 Nov 2016,20 Nov 2017
University Of Florida Gainsville United States
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Air Force requirements for development of optical nanomaterials, and thus development of a capability for excited state predictions, are pervasive and demanding. A common theme is the need for accurate descriptions of excited states for large molecules, molecular clusters, and extended systems. Properties involving electronic excited states include photo-electron spectra, band structure, excitons, and non-linear optics. In addition to optical properties, information about the assumed structure and stability of the material is equally essential. Structure comes from automatic geometry optimizations of bond lengths and angles to see what forms are preferred. The stability is deduced from the energetics of the various isomers of the materials, obtained from computed heats of reactions that provide the enthalpy and free energy for the species. Finally, a knowledge of the associated activation barriers provides essential info on whether the proposed material is stable or will likely undergo internal conversion or decompose. To address these requirements, this project focuses on accurate and efficient predictions of materials properties by first-principle methods in the software package ACES by using large parallel computers, growing to the exascale.
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