# Numerical atomic basis orbitals from H to Kr

https://mdr.nims.go.jp/datasets/2526c071-c335-4824-836d-69b4153b5508

## File

- [Physical Review B 69 (2004) 195113.pdf](https://mdr.nims.go.jp/filesets/603439d5-c663-4461-ab31-0448c95612da/download) ([Detail](https://mdr.nims.go.jp/filesets/603439d5-c663-4461-ab31-0448c95612da.md))

## Id

2526c071-c335-4824-836d-69b4153b5508

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-04-25T07:56:21.618322Z

## Updated at

2024-01-05T13:11:39.407387Z

## Published at

2023-04-28T01:20:28.688102Z

## Doi



## First published url

https://doi.org/10.1103/physrevb.69.195113

## Date published

2004-05-28

## Recorded date published

2004-5

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Numerical atomic basis orbitals from H to Kr
  title_type: original
  lang: en

## Description

- description: 'We present a systematic study for numerical atomic basis orbitals
    ranging from H to Kr, which could be used in large scale O(N) electronic structure
    calculations based on density-functional theories (DFT). The comprehensive investigation
    of convergence properties with respect to our primitive basis orbitals provides
    a practical guideline in an optimum choice of basis sets for each element, which
    well balances the computational efficiency and accuracy. Moreover, starting from
    the primitive basis orbitals, a simple and practical method for variationally
    optimizing basis orbitals is presented based on the force theorem, which enables
    us to maximize both the computational efficiency and accuracy. The optimized orbitals
    well reproduce convergent results calculated by a larger number of primitive orbitals.
    As illustrations of the orbital optimization, we demonstrate two examples: the
    geometry optimization coupled with the orbital optimization of a C60 molecule
    and the preorbital optimization for a specific group such as proteins. They clearly
    show that the optimized orbitals significantly reduce the computational efforts,
    while keeping a high degree of accuracy, thus indicating that the optimized orbitals
    are quite suitable for large scale DFT calculations.'
  description_type: abstract
  lang: en

## Creator

- name: T. Ozaki
  role: author
- name: H. Kino
  role: author
  orcid: https://orcid.org/0000-0002-8912-686X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: American Physical Society (APS)

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## Keyword

- subject: OpenMX
  schema: not_defined
- subject: first-principles calculation
  schema: not_defined
- subject: DFT
  schema: not_defined
- subject: LCAO
  schema: not_defined
- subject: numerical atomic basis
  schema: not_defined
- subject: benchmark
  schema: not_defined
- subject: molecules
  schema: not_defined
- subject: bulks
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

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## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review B
  issn: 1550235X
  article_number: '195113'

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## Fileset

- id: 603439d5-c663-4461-ab31-0448c95612da
  filename: Physical Review B 69 (2004) 195113.pdf
  content_type: application/pdf
  size: 425395
  md5: 1fe42b636885440b9eb8507341324301

## Thumbnail

fileset_id: 603439d5-c663-4461-ab31-0448c95612da
filename: Physical Review B 69 (2004) 195113.pdf