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cond-mat.mtrl-sci2001★ 52 cited
ab inito local vibrational modes of light impurities in silicon
J. M. Pruneda, S. K. Estreicher, J. Junquera +2
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbita…
cond-mat.mtrl-sci2001★ 1.2k cited
Numerical atomic orbitals for linear scaling
Javier Junquera, Oscar Paz, Daniel Sanchez-Portal +1
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality whi…