Journal article

Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Γ point

  • Weber, Valéry Department of Chemistry, University of Fribourg, Switzerland - Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico, USA
  • Tymczak, Christopher J. Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico, USA
  • Callacombe, Matt Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico, USA
    13.07.2006
Published in:
  • The Journal of Chemical Physics. - 2006, vol. 124, p. 224107
English The application of theoretical methods based on density-functional theory is known to provide atomic and cell parameters in very good agreement with experimental values. Recently, construction of the exact Hartree-Fock exchange gradients with respect to atomic positions and cell parameters within the Γ-point approximation has been introduced [V. Weber et al., J. Chem. Phys. <b>124</b>, 214105... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300006