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Cited by 537

The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.

Efficient projector expansion for the ab initio LCAO method

Ozaki, T., Kino, H.·2005·Physical Review B
DOI 10.1103/physrevb.72.045121
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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.

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Crossref · 10.1103/physrevb.72.045121

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Metadata

Authors
Ozaki, T., & Kino, H.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2005-07-14
Volume
72
Issue
4
ISSN
  • 1098-0121 (ISSN-L)
  • 1550-235X
DOI
10.1103/physrevb.72.045121
OpenAlex
W2326488030
Cited by
537
References
30
FWCI
3.89
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.