On the Coulomb operator for embedded cluster calculations in periodic systems

Authors
Klintenberg, M
Citation
M. Klintenberg, On the Coulomb operator for embedded cluster calculations in periodic systems, PHYS LETT A, 264(1), 1999, pp. 57-62
Citations number
12
Categorie Soggetti
Physics
Journal title
PHYSICS LETTERS A
ISSN journal
03759601 → ACNP
Volume
264
Issue
1
Year of publication
1999
Pages
57 - 62
Database
ISI
SICI code
0375-9601(199912)264:1<57:OTCOFE>2.0.ZU;2-V
Abstract
In performing ab-initio or DFT embedded cluster calculations in infinite pe riodic 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 sma ll. (C) 1999 Published by Elsevier Science B.V. All rights reserved.