28 citations · 62 across the 4 of their papers we have counts for
5 papers
Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re
Aparna P. A. Subramanyam, Jan Jenke, Alvin Noe Ladines +2
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential…
Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Jan Jenke, Alvin N. Ladines, Thomas Hammerschmidt +2
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table…
Imaging individual solute atoms at crystalline imperfections in metals
Shyam Katnagallu, Leigh T. Stephenson, Isabelle Mouton +11
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we pro…
Electronic structure based descriptor for characterizing local atomic environments
Jan Jenke, Aparna P. A. Subramanyam, Marc Densow +3
A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically…
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…