Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

by Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta
Published 2021-07-01

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

by Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Pankaj Rajak, Priya Vashishta
Published 2020-01-01

Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials

by Pankaj Rajak, Beibei Wang, Ken-ichi Nomura, Ye Luo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta
Published 2021-07-01

Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

by Aravind Krishnamoorthy, Pankaj Rajak, Payam Norouzzadeh, David J. Singh, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Published 2019-03-01

QXMD: An open-source program for nonadiabatic quantum molecular dynamics

by Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Lindsay Bassman, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Published 2019-07-01