The ability to model ground-state properties in density function theory (DFT) is
a ected by the theoretical treatment of the electrons and the numerical approach to
the theory. The electron-electron interaction energy is approximated by exchange-
correlation (XC) functionals which are functions of the electron density. Popular
functionals include the localized density approximation (LDA) or one of many gen-
eralized gradient approximations (GGA). The numerical approaches used are the
core-electron approximating pseudopotential (PsP) or the more accurate all-electron
(AE) method. We test whether PsP calculations for some new GGA's can accurately
reproduce AE values for cohesive energy, lattice constant, and bulk modulus for six-
teen solids. We compare our PsP results to AE results for several XC functionals
and gauge the quality of functionals by comparison to experiment. This allows us to
determine which errors are caused by functionals and which are caused by PsP's.
| Identifer | oai:union.ndltd.org:BSU/oai:cardinalscholar.bsu.edu:123456789/198137 |
| Date | 03 May 2014 |
| Creators | Nault, Zachary R. |
| Contributors | Cancio, Antonio C. |
| Source Sets | Ball State University |
| Detected Language | English |
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