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)

QXMD: An open-source program for nonadiabatic quantum molecular dynamics. - Fuyuki Shimojo; Shogo Fukushima; Hiroyuki Kumazoe; Masaaki Misawa; Satoshi Ohmura; Pankaj Rajak; Kohei Shimamura; Lindsay Bassman Oftelie; Subodh Tiwari; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SoftwareX, 2019)

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials. - Subodh C. Tiwari; Aravind Krishnamoorthy; Pankaj Rajak; Putt Sakdhnagool; Manaschai Kunaseth; Fuyuki Shimojo; Shogo Fukushima; Aiichiro Nakano; Ye Luo; Rajiv K. Kalia; Ken-ichi Nomura; Priya Vashishta (HPC Asia, 2020)

Neural Network Molecular Dynamics at Scale. - Pankaj Rajak; Kuang Liu; Aravind Krishnamoorthy; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Subodh C. Tiwari; Priya Vashishta (IPDPS Workshops, 2020)