First-principles calculation of atomic force in the LSDA+U formalism

Se Young Park, Hyoung Joon Choi

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We derive a formula for the atomic force within the LSDA+U formalism by differentiating analytically the LSDA+U total-energy functional with respect to atomic positions. The rotationally invariant form of the LSDA+U functional and the fully localized limit for the double-counting term are considered. The electronic wave functions are expanded with either plane waves or pseudoatomic orbitals (PAOs). In the PAO-basis case, the Pulay correction is also considered and included. Our formula for the atomic force is numerically tested with antiferromagnetic bulk NiO and reproduces successfully the forces obtained from numerical derivative of the total-energy values with respect to atomic displacements. As an application, we study atomic vibrations in NiO and MnO, and obtain transverse-optic phonon frequencies which are consistent with previous theoretical results. Our force formula will make it very efficient to perform large-scale calculations of atomic and phononic structures of strongly correlated materials using the LSDA+U method.

Original languageEnglish
Article number155122
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number15
DOIs
Publication statusPublished - 2009 Oct 15

Fingerprint

Wave functions
Optics
formalism
Derivatives
orbitals
atomic structure
counting
plane waves
wave functions
optics
vibration
energy
electronics

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "We derive a formula for the atomic force within the LSDA+U formalism by differentiating analytically the LSDA+U total-energy functional with respect to atomic positions. The rotationally invariant form of the LSDA+U functional and the fully localized limit for the double-counting term are considered. The electronic wave functions are expanded with either plane waves or pseudoatomic orbitals (PAOs). In the PAO-basis case, the Pulay correction is also considered and included. Our formula for the atomic force is numerically tested with antiferromagnetic bulk NiO and reproduces successfully the forces obtained from numerical derivative of the total-energy values with respect to atomic displacements. As an application, we study atomic vibrations in NiO and MnO, and obtain transverse-optic phonon frequencies which are consistent with previous theoretical results. Our force formula will make it very efficient to perform large-scale calculations of atomic and phononic structures of strongly correlated materials using the LSDA+U method.",
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First-principles calculation of atomic force in the LSDA+U formalism. / Park, Se Young; Choi, Hyoung Joon.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 15, 155122, 15.10.2009.

Research output: Contribution to journalArticle

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