2 papers
cond-mat.mtrl-sci2000
Vacancy Formation Energy at High Pressures in Tantalum
Sonali Mukherjee, R. E. Cohen, Oguz Gulseren
We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseu…
cond-mat.mtrl-sci1997
A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces
O. Gulseren, D. M. Bird, S. E. Humphreys
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of…