369 citations · 659 across the 14 of their papers we have counts for
14 papers
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…
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…
Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map
Thomas Hammerschmidt, Arthur F. Bialon, David G. Pettifor +1
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural sta…
The Tight-Binding method: application to AB s-valent dimer
D. G. Pettifor
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic str…
Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
A. Bil, B. Kolb, R. Atkinson +3
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive in…