Measuring the performance of recent generalized gradient approximations to density functional theory in molecules and solids
Density functional theory is a successful theory used in physics, chemistry and nanoscience to describe the ground state properties of solids and molecules. It calculates ground state energies and related properties by using the density of the valence electrons as a fundamental variable. In a system...
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2011
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| Online Access: | http://cardinalscholar.bsu.edu/handle/123456789/194651 http://liblink.bsu.edu/uhtbin/catkey/1632469 |