1.2k citations · 1.3k across the 5 of their papers we have counts for
5 papers
The structure, energy, and electronic states of vacancies in Ge nanocrystals
Kenneth Bayus, O. Paz, S. P. Beckman
The atomic structure, energy of formation, and electronic states of vacancies in H-passivated Ge nanocrystals are studied by density functional theory (DFT) methods. The competitio…
Efficient and reliable method for the simulation of scanning tunneling images and spectra with local basis sets
Oscar Paz, Jose M. Soler
Based on Bardeen's perturbative approach to tunneling, we have found an expression for the current between tip and sample, which can be efficiently coded in order to perform fast a…
Tip and Surface Determination from Experiments and Simulations of Scanning Tunneling Microscopy and Spectroscopy
Óscar Paz, Iván Brihuega, José M. Gómez-Rodríguez +1
We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functio…
Electron correlation in the Si(100) surface
Oscar Paz, Antonio J. R. da Silva, Juan Jose Saenz +1
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used…
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…