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Designing and Assessing Density Functionals

  • Author(s): Mardirossian, Narbe
  • Advisor(s): Head-Gordon, Martin P
  • et al.
Abstract

This thesis is concerned with the development of minimally-parameterized and highly-transferable density functionals. A methodology for searching a given functional space is developed and used to parameterize three novel functionals: ωB97X-V -- a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with VV10 nonlocal correlation, B97M-V -- a 12-parameter, local meta-generalized gradient approximation density funcitonal with VV10 nonlocal correlation, and ωB97M-V -- a 12-parameter, range-separated hybrid, meta-generalized gradient approximation density functional with VV10 nonlocal correlation. These three functionals are validated by comparisons to the best existing density functionals in their class, and their proper usage (with respect to basis sets and integration grids) is documented to facilitate use in chemical applications.

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