Quantum molecular dynamics (QMD) simulations for d- and f-electron metals
under extreme conditions:
1) QMD algorithm to treat high-temperature, high-pressure metallic systems; 2) large-scale QMD simulations of high-Z metals; 3) next-generation QMD code on petascale computer platforms; 4) QMD simulations of thermo-elasticity for high-Z metals.
Multiscale modeling of materials strength under extreme conditions:
1) QMD/MD algorithm to treat line and point defects in metals and metal/ceramic interfaces; 2) defect mobility simulations using QMD/MD method; 3) first-principles lattice dynamics for metals and alloys; 4) first-principles materials strength model for Ta-W alloy systems.
Molecular dynamics simulations of fracture in silica glass:
1) microsecond MD simulations of fracture in silica glass on LLNL's BG/L; 2) first-principles density functional calculations of defects in bulk silica, silica surface and interface; 3) QMD simulations of water-silica systems.
Lin Yang received his Ph.D in Physics from the University of California at Davis. In 1989 he went to Argonne National Laboratory as a Postdoctoral Fellow where he studied the localization behavior of a mixed quantum-classical system using time-dependent density functional theory. He then joined H-Division at LLNL in 1991. Being a member of the former Electronic Structure Group and the current Metals and Alloys Group at H-Division, he has developed the plane-wave pseudopotential quantum molecular dynamics simulation code and the Green's function molecular dynamics method on massively parallel processor platforms.