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- Title
Detailed analysis of deformation potentials with application in orbital‐free density functional theory.
- Abstract
A detailed analysis of the recently published deformation potentials for application in orbital‐free density functional theory is given. Since orbital‐free density functional theory is a purely density‐based description of quantum mechanics, it may in the future provide itself useful in quantum crystallography as it establishes a direct link between experiment and theory via a single meaningful quantity: the electron density. In order to establish this goal, sufficiently accurate approximations for the kinetic energy have to be found. The present work is a further step in this direction. The so‐called deformation potentials allow the interaction between the atoms to be taken into account through the help of their electron density only. It is shown that the present ansatz provides a systematic pathway beyond the recently introduced atomic fragment approach.
- Subjects
DEFORMATION potential; DENSITY functional theory; QUANTUM mechanics; KINETIC energy; GOAL (Psychology)
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, Vol 77, Issue 4, p458
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520621004686