OpenKIM Username: jdk
OpenKIM User ID: f15f5ddf-8896-4f23-a4de-d96898caab64
Description of Work —
Second moment approximation for strongly correlated metals (Gutzwiller approximation). EAM potentials for sputtering of metals and etching of silicon surfaces. EAM plus molecular mechanics force fields for alkanethiols on gold surfaces.
1. “Explicit inclusion of electronic correlation effects in molecular dynamics,” J.-P. Julien, J. D. Kress, and J.-X. Zhu, arXiv:1503.00933 (2015).
2. B. Jeon, J. D. Kress, and N. Gronbech-Jensen, "Thiol density dependent empirical po¬tential for methyl-thiol on a Au(lll) surface," Phys. Rev. B 76, 155120-1-7 (2007).
3. Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulous, A. F. Voter, and J. D. Kress, " Structural Stability and Lattice Defects in Copper: Investigation by ab initio, tight-binding, and embedded-atom methods," Phys. Rev. B 63, 224106 (2001).
4. T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. Diaz de la Rubia, A. F. Voter, J. D. Kress, D. F. Richards, and J. B. Adams, "Highly optimized empirical potenital model of silicon," Modelling and Simulation in Mats. Sci. and Eng. 8, 825-841 (2000).
5. J. D. Kress, D. E. Hanson, A. F. Voter, C. L. Liu, X.-Y. Liu, and D. G. Coronell, "Molecular Dynamics Simulations of Cu and Ar Ion Sputtering of Cu (111) Surfaces," J. Vac. Sci. Tech. A 17, 2819-2825 (1999).
6. D. E. Hanson, J. D. Kress, and A. F. Voter, "Reactive ion etching of Si by CI, CI2 and Ar ions: molecular dynamics simulations with comparisons to experiment," J. Vac. Sci. Tech. A 17, 1510-1513 (1999).
7. K. M. Beardmore, J. D. Kress, N. Gronbech-Jensen, A. R. Bishop, "Determination of the headgroup-gold(lll) potential surface for alkanethiol self-assembled monolayers by ab-initio calculation," Chem. Phys. Lett. 286, 40-45 (1998).
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