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Title: Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1367364
Grant/Contract Number:
FG02-07ER46433; AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 21; Related Information: CHORUS Timestamp: 2017-06-28 22:10:34; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Aykol, Muratahan, Doak, Jeff W., and Wolverton, C.. Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.214115.
Aykol, Muratahan, Doak, Jeff W., & Wolverton, C.. Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method. United States. doi:10.1103/PhysRevB.95.214115.
Aykol, Muratahan, Doak, Jeff W., and Wolverton, C.. 2017. "Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method". United States. doi:10.1103/PhysRevB.95.214115.
@article{osti_1367364,
title = {Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method},
author = {Aykol, Muratahan and Doak, Jeff W. and Wolverton, C.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.214115},
journal = {Physical Review B},
number = 21,
volume = 95,
place = {United States},
year = 2017,
month = 6
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 28, 2018
Publisher's Accepted Manuscript

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  • We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method.more » We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.« less
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