✦ LIBER ✦

On the Coulomb operator for embedded cluster calculations in periodic systems

✍ Scribed by Mattias Klintenberg

Book ID: 104337928
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 65 KB
Volume: 264
Category: Article
ISSN: 0375-9601
DOI: 10.1016/s0375-9601(99)00767-7

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✦ Synopsis

In performing ab-initio or DFT embedded cluster calculations in infinite periodic systems one unsolved problem is how to embed the quantum cluster in the general case. We show that the Ewald real space sum can be implemented as an operator in the Hamiltonian when the reciprocal space sum is made small.

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