Quantum Learning from Element 118
ORAL
Abstract
There is a rising interest in molecular magnets containing rare earth elements, due to their unique magnetic properties and the potential for ground-breaking changes in quantum computing and quantum information science. Density functional theory (DFT) is the leading theoretical tool for studying molecular magnets; however, problems arise when rare earths are included. Most likely due to self-interaction error, standard density functional theory has difficulties with highly local f-states that give rare earths their unique magnetic properties. FLOSIC is expected to improve predictions for rare earth elements yet defining initial starting points for Fermi-orbital descriptors (FODs) for heavy atoms has been a challenge with few success stories. We present a general method for generating starting FODs using C3V symmetry for all noble gases, including Og (Z=118). We show that the FODs and FLOs for Og contains all quantum information needed for starting FLOSIC calculations for all atoms regardless of their charge and spin states or ligation - including rare earth elements. Variable Z-dependent scaling, possibly using virial-like arguments, can be used to adapt the radial extent of starting FLOs and FODs. We present an existence proof which guarantees that FODs exist for any system.
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Presenters
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Alexander I Johnson
University of Texas at El Paso
Authors
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Alexander I Johnson
University of Texas at El Paso
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Kusal Khandal
University of Texas at El Paso
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Kushantha Withanage
University of Texas El Paso
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Mark R Pederson
University of Texas at El Paso