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Density functional calculation of photoabsorption in metal clusters using an exchange‐correlation potential with correct asymptotic behavior
Author(s) -
Torres M. B.,
Balbás L. C.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10412
Subject(s) - chemistry , density functional theory , cluster (spacecraft) , atomic physics , quantum , molecular physics , correlation , physics , quantum mechanics , computational chemistry , mathematics , geometry , computer science , programming language
The exchange‐correlation potential with the correct −1/r asymptotic behavior proposed by Parr and Ghosh (Phys Rev A 1995, 51, 3564) is used here to study the linear response to external fields of (1) neutral and charged sodium clusters, and (2) doped clusters of the type Na n Pb (n = 4, 6, 16). Our results for the photoabsorption cross section are compared with experiments, when available, and with previous density functional theory calculations using local and nonlocal functionals. The calculated static polarizabilities and plasmon frequencies are in better agreement with experiments than were previous calculations. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003