Performance of six functionals (LDA, PBE, PBESOL, B3LYP,...

Journal of Computational Chemistry 2011 Vol. 32; Iss. 9

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo, R. Dovesi
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Volume:
32
Year:
2011
Language:
english
Pages:
10
DOI:
10.1002/jcc.21750
File:
PDF, 237 KB
english, 2011
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