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Showing 1 to 5 of 5 for “"Meta-GGA"”.
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Molecular Simulation of Zeolites by Machine-Learned Potentials
… will focus on models trained using more accurate meta-GGA level DFT calculations for silica, while the final works will focus on investigating the effects of ion hydration radius and structure directing agents on zeolite stability.
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Construction of first-principles density functional approximations and their applications to materials
… of Kohn-Sham potentials in solids. Perfect metals and covalently-bound, narrow-gap insulators do not have turning surfaces at equilibrium, but do under expansive strain. Wide-gap insulators, ionic crystals, and layered solids tend to have turning surfaces at equilibrium. Chemical bonds in …
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Quantum-Mechanical Investigations of Excited State and Catalytic Properties of Organic Luminophores and Zeolites
… detail. We have investigated the impact of heterometallic extra-framework motifs on the temperature gradients of each step. We also discuss quantum-mechanical computations of activated copper-exchanged zeolites; realizing how these systems have evolved at the molecular level will open up …
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Applications of electronic structure theory to problems in strong-field chemistry, inorganic chemistry, and nanomaterial systems
… Several DFT functionals are tested including GGA, meta-GGA, hybrid and long-range corrected functionals. The degree to which excited state energies and transition dipoles contribute to the final populations of the excited states is also examined. Chapter 4 wraps up the series by including …
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Assessment of the scaled Perdew-Zunger self-interaction correction applied to three levels of density functional approximations
… (PBE) generalized gradient approximation (GGA) and gives comparable results to the strongly constrained and appropriately normed (SCAN) meta-GGA in predicting the total energies of atoms, atomization energies, barrier heights, ionization potentials, electron affinities, and bond-length of …