Abstract
We present an investigation of the computational requirements for the pseudopotential plane-wave method as a function of the number of atoms per unit cell. For systems containing a large number of atoms the computational load can be reduced if the pseudopotential operator is of a suitable form, such that it can be efficiently calculated in the position representation. The pseudopotentials examined here include local pseudopotentials, position-dependent electron-mass pseudopotentials, and separable nonlocal pseudopotentials.
- Received 4 January 1991
DOI:https://doi.org/10.1103/PhysRevB.43.8861
©1991 American Physical Society