✦ LIBER ✦

Translational and rotational invariance requisites for density functional derivatives

✍ Scribed by Daniel P. Joubert

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 139 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:2<355::aid-qua19>3.0.co;2-a

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✦ Synopsis

Translational and rotational invariance of functionals lead to hierarchies of equations between successive derivatives. These hierarchies allow alternating series expansions of some density functionals in terms of functional derivatives and charge density. Translational and rotational invariance also give rise to integrodifferential equations that link derivatives of all orders. From the minimal properties of the kinetic energy functional w x w x ² < < : T and the functional F s min ⌿ T q V ⌿ , it follows that

for all H d r d f f r s 0. This property combined with constraints on functionals due to translational invariance lead to inequalities satisfied by first derivatives of selected density functionals.

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