L. J. Clarke

<i>Ab initio</i>total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111)

I. Štich, M. C. Payne, R. D. King-Smith et al. · Physical Review Letters · 1992 · 300 citations

Engineering, Rest Atoms, Computational Chemistry +18

Atomic and electronic structures of the 90° partial dislocation in silicon

James R. K. Bigger, D. A. McInnes, A. P. Sutton et al. · Physical Review Letters · 1992 · 185 citations

Materials Science, Engineering, Partial Dislocation +14

Large-scale ab initio total energy calculations on parallel computers

L. J. Clarke, I. Štich, M. C. Payne · Computer Physics Communications · 1992 · 185 citations

Massively-parallel Computing, Engineering, Parallel Computers +7

Defect energetics in MgO treated by first-principles methods

Alessandro De Vita, M. J. Gillan, J. S. Lin et al. · Physical review. B, Condensed matter · 1992 · 129 citations

Engineering, Computational Chemistry, Chemistry +21

Defect energetics in oxide materials from first principles

A. De Vita, M. J. Gillan, J. S. Lin et al. · Physical Review Letters · 1992 · 83 citations

Materials Science, Oxide Materials Mgo, Pseudopotential Theory +14