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- W1755335274 abstract "In this document I describe a novel implementation of the generalized bisection method for finding roots of highly non-linear functions of several variables. Several techniques were optimized to reduce computation time. The implementation of the bisection method allows for the calculation of heterogeneous systems with SCED-LCAO, since derivative-based methods often fail for these systems. Systems composed of Gallium and Nitrogen are currently receiving much interest due to their behavior as semi-conductors and their ability to form nano-wires. The methods developed here were employed to create a set of SCED-LCAO parameters for homogeneous Gallium and heterogeneous Gallium Nitride systems. These parameters were shown to provide SCED-LCAO with predictive power for future Gallium Nitride systems." @default.
- W1755335274 created "2016-06-24" @default.
- W1755335274 creator A5060642686 @default.
- W1755335274 date "2015-09-23" @default.
- W1755335274 modified "2023-09-26" @default.
- W1755335274 title "Improved self-consistency for SCED-LCAO." @default.
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- W1755335274 doi "https://doi.org/10.18297/etd/2093" @default.
- W1755335274 hasPublicationYear "2015" @default.
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