Quantum Molecular Dynamics: a New Algorithm for Linear and Nonlinear Electron Transport in Disordered Materials. - Rajiv K. Kalia; Priya Vashishta; Lin H. Yang; Fred W. Dech; John Rowlan (Int. J. High Perform. Comput. Appl., 1990)

A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor. - Lin H. Yang; Eugene D. Brooks III; James F. Belak (Sci. Program., 1992)

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. - Aiichiro Nakano; Rajiv K. Kalia; Ken-ichi Nomura; Ashish Sharma 001; Priya Vashishta; Fuyuki Shimojo; Adri C. T. van Duin; William A. Goddard III; Rupak Biswas; Deepak Srivastava; Lin H. Yang (Int. J. High Perform. Comput. Appl., 2008)

A metascalable computing framework for large spatiotemporal-scale atomistic simulations. - Ken-ichi Nomura; Richard Seymour; Weiqiang Wang; Hikmet Dursun; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Fuyuki Shimojo; Lin H. Yang (IPDPS, 2009)