Detailed analysis of deformation potentials with application in orbital-free density functional theory

Finzel, K.

doi:10.1107/S2052520621004686

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Total energy of N₂ as a function of the internuclear distance from OF-DFT using various deformation potentials. Dashed lines: d = 0; full lines: d = 2; dashed–dotted lines: d = 4. Dark blue: c = 0; light blue: c = 2; light green: c = 4; dark green: c = 6; black: c = 8; violet: c = 10.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 4| August 2021| Pages 458-466

https://doi.org/10.1107/S2052520621004686

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