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...
Explicit formulas for the calculation of stress are presented based on the stress theorem and the local-density-functional approximation. Norm-conserving pseudopotentials are ap...
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given...
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