The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.
Cortese, R., Schimmenti, R., Ferrante, F., Prestianni, A., Duca, D. (2015). NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces. In Chitel 2015 Abstracts book. Torino.
NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces
CORTESE, Remedios;SCHIMMENTI, ROBERTO;FERRANTE, Francesco;PRESTIANNI, Antonio;DUCA, Dario
2015-07-26
Abstract
The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.
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