Efficient projector expansion for the ab initio LCAO method

T. Ozaki and H. Kino
Phys. Rev. B 72, 045121 – Published 14 July 2005

Abstract

A projector expansion method is presented for an efficient and accurate implementation of the first-principles electronic structure calculations using pseudopotentials and atomic basis functions. By expressing the rapidly varying local potential in the vicinity of nuclei by a separable projector expansion, the difficulty involved in the grid integration using the regular real-space grid is remarkably reduced without increasing the computational effort. To illustrate the capability, it is shown that the proposed method significantly suppresses not only a spurious oscillation in the energy curve for the atomic displacement involved in a weak interaction such as hydrogen bonding, but also the dependence of optimized structure on relative position to the real-space grid in the geometry optimization within a modest grid fineness.

  • Figure
  • Figure
  • Figure
  • Received 14 July 2004

DOI:https://doi.org/10.1103/PhysRevB.72.045121

©2005 American Physical Society

Authors & Affiliations

T. Ozaki

  • Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

H. Kino

  • National Institute for Material Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 72, Iss. 4 — 15 July 2005

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×