Phys. Rev. B 43, 8861–8869 (1991)Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalizationReceived 4 January 1991; published in the issue dated 15 April 1991 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. © 1991 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.43.8861
DOI:
10.1103/PhysRevB.43.8861
PACS:
71.25.Cx, 71.45.Nt, 71.10.+x
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.