Methods for Accurately Modeling Complex Materials
We investigate and benchmark a variety of computational methods for accurately modeling complex materials. We focus on three specific methods used to examine systems with real world interest: screened hybrid density functional theory (DFT) used for accurate treatment of band gaps in semiconductors, spin density functional theory with the inclusion of spin-orbit interaction to model nanomagnetic systems, and novel empirical potentials that reproduce ab-initio data at a fraction of the computational cost. We also present a new global optimization procedure that we have implemented for computationally demanding classical potential fits.
Physics, Condensed Matter Physics, Materials Science, GaAs, AlAs, InAs, III-V, HgTe, CdTe, CuN, anisotropy, topological, HSE, hybrid functional, MEAM, EAM, stillinger-weber, classical potential, global optimizer
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