An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. - Ken-ichi Nomura; Patrick E. Small; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2015)

Order-Invariant Real Number Summation: Circumventing Accuracy Loss for Multimillion Summands on Multiple Parallel Architectures. - Patrick E. Small; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (IPDPS, 2016)

Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics. - Patrick E. Small; Kuang Liu; Subodh Tiwari; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (HPC Asia, 2018)