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S Ismail-Beigi

Publications and source records attributed to S Ismail-Beigi.

3 recordsLinked to original sources
PubMed2001

Coupling of nonlocal potentials to electromagnetic fields.

Nonlocal Hamiltonians are used widely in first-principles quantum calculations; the nonlocality stems from eliminating undesired degrees of freedom, e.g., core electrons. To date, attempts to couple nonlocal systems to external electromagnetic (EM) fields have been heuristic or limited to weak or long wavelength fields. Using Feynman path integrals, we derive an exact, closed-form coupling of arbitrary EM fields to nonlocal systems. Our results justify and clarify the couplings used to date and are essential for systematic computation of linear and especially nonlinear responses.

Journal Article↗
PubMed2000

Ab initio study of screw dislocations in Mo and ta: A new picture of plasticity in bcc transition metals

We report the first ab initio density-functional study of <111> screw dislocation cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.

Journal Article↗