Selected examples of advances in nontraditional density-based electronic structure theories, e.g., orbital-free density functional theory (OFDFT) and/or formally exact embedding theories, will be presented. OFDFT is orders of magnitude faster than Kohn-Sham DFT because the former involves variationally optimizing the electron density rather than wavefunctions. However, the lack of one-electron wavefunctions (orbitals) in practice limits the accuracy of OFDFT because of the need to employ approximate kinetic energy density functionals and local electron-ion pseudopotentials; our recent advances in both approximations may be discussed. Embedding theories enable refinement of the electronic structure in a region of interest. Our recent work contributes improved algorithms for inverting the Kohn-Sham equations (optimized effective potential methods) for use in both density functional embedding theory (DFET) and potential functional embedding theory, along with a nonlocal version of DFET to enable improved treatment of covalent bonds.

Advances in nontraditional density-based electronic structure theories

256th National Meeting (2018)

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