Calculations have been performed using the generalized-gradient approximation (GGA) for the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within density-...
We report self-consistent density-functional calculations of the total energy of arsenic as a function of volume in the simple-cubic and the distorted \ensuremath{\alpha}-arseni...
We report local-density-functional calculations of hybridization matrix elements and effective electron-electron interactions in ${\mathrm{La}}_{2}$Cu${\mathrm{O}}_{4}$ defining...
Atomic pseudopotentials simplify electronic calculations by eliminating atomic core levels and the potentials that bind them. Outside some core radius, norm-conserving pseudopot...
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