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Generation of functional derivatives in Kohn-Sham density-functional theory

✍ Scribed by Patrick J̈emmer; Peter J Knowles

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
296 KB
Volume
100
Category
Article
ISSN
0010-4655

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✦ Synopsis

A general procedure is presented for obtaining the ~.an of exchange-correlation potentials arising from semilocal electron density functionals. "me procedure is implemented as a Mathematica program, which can be used to obtain functional deri~ati~:es both in t~rms ,~f the density and its gradients, and also as an explicit function of position for *.he ea,~e that the, density is specified.

📜 SIMILAR VOLUMES

Erratum to “Generation of functional der
Erratum to “Generation of functional derivatives in Kohn-Sham density-functional theory” [Comput. Phys. Commun. 100 (1997) 93–98]
✍ Patrick J̈emmer; Peter J. Knowles 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 83 KB

Due to an unfortunate error in the typesetting stage some of the macros in the listings of the Mathematica code have not been expanded. "[~e correct listing of the Mathematic(, code for the functional derivative of the Siater-Dirac purely Ioca| approximation for electronic exchange is

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Simulations of laser-assisted field emission within the local density approximation of Kohn–Sham density-functional theory
✍ Mark J. Hagmann 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB 👁 2 views

We have developed procedures for determining the potential, electron density, and current at a planar metal surface with an applied static field in vacuum. These calculations are made using density-functional theory within the local density Ž . approximation LDA for the Kohn᎐Sham exchange and correl