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cond-mat.other2004
Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study
Christian Schmidt, Philip B. Allen, Tunna Baruah +1
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies,…
cond-mat.other2004★ 1 cited
Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules
Mark R. Pederson, Tunna Baruah, Philip B. Allen +1
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is th…