Large-scale atomistic modeling of nanoelectronic structures

Large-scale molecular-dynamics simulations are performed on parallel comput ers to study critical issues on ultrathin dielectric films and device relia bility in nest decade semiconductor devices, New interatomic-potential mode ls based on many-body, reactive, and quantum-mechanical schemes are used to study various atomic-scale effects: Growth of oxide layers; dielectric pro perties of high-permittivity oxides; dislocation activities at semiconducto r/dielectric interfaces; effects of amorphous layers and pixellation on ato mic-level stresses in lattice-mismatched nanopixels; and nanoindentation te sting of thin films. Enabling technologies for 10 to 100 million-atom simul ations of nanoelectronic structures are discussed. which include multiresol ution algorithms for molecular dynamics,load balancing, and data management . In ten years, this scalable software infrastructure will enable trillion- atom simulations of realistic device structures with sizes well beyond mu m on petaflop computers.