Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials

Kuang Liu; Subodh Tiwari; Chunyang Sheng; Aravind Krishnamoorthy; Sungwook Hong; Pankaj Rajak; Rajiv K. Kalia; Aiichiro Nakano; Ken Ichi Nomura; Priya Vashishta; Manaschai Kunaseth; Saber Naserifar; William A. Goddard; Ye Luo; Nichols A. Romero; Fuyuki Shimojo

doi:10.1109/ScalA.2018.00009

Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials

Kuang Liu
, Subodh Tiwari
, Chunyang Sheng
, Aravind Krishnamoorthy
, Sungwook Hong
, Pankaj Rajak
, Rajiv K. Kalia
, Aiichiro Nakano
, Ken Ichi Nomura
, Priya Vashishta
, Manaschai Kunaseth
, Saber Naserifar
, William A. Goddard
, Ye Luo
, Nichols A. Romero
, Fuyuki Shimojo

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Original language	English
Title of host publication	Proceedings of ScalA 2018
Subtitle of host publication	9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	41-48
Number of pages	8
ISBN (Electronic)	9781728101767
DOIs	https://doi.org/10.1109/ScalA.2018.00009
State	Published - Jul 2 2018
Externally published	Yes
Event	9th IEEE/ACM Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, ScalA 2018 - Dallas, United States Duration: Nov 12 2018 → …

Publication series

Name	Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis

Conference

Conference	9th IEEE/ACM Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, ScalA 2018
Country/Territory	United States
City	Dallas
Period	11/12/18 → …

ASJC Scopus Subject Areas

Computer Networks and Communications
Hardware and Architecture
Software

Keywords

Computational-materials-science-and-engineering,-Hybrid/heterogeneous/accelerated-algorithms-and-other-high-performance-algorithms

Access to Document

10.1109/ScalA.2018.00009

Cite this

Liu, K., Tiwari, S., Sheng, C., Krishnamoorthy, A., Hong, S., Rajak, P., Kalia, R. K., Nakano, A., Nomura, K. I., Vashishta, P., Kunaseth, M., Naserifar, S., Goddard, W. A., Luo, Y., Romero, N. A., & Shimojo, F. (2018). Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials. In Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis (pp. 41-48). Article 8638023 (Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ScalA.2018.00009

Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials. / Liu, Kuang; Tiwari, Subodh; Sheng, Chunyang et al.
Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis. Institute of Electrical and Electronics Engineers Inc., 2018. p. 41-48 8638023 (Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Liu, K, Tiwari, S, Sheng, C, Krishnamoorthy, A, Hong, S, Rajak, P, Kalia, RK, Nakano, A, Nomura, KI, Vashishta, P, Kunaseth, M, Naserifar, S, Goddard, WA, Luo, Y, Romero, NA & Shimojo, F 2018, Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials. in Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis., 8638023, Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis, Institute of Electrical and Electronics Engineers Inc., pp. 41-48, 9th IEEE/ACM Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, ScalA 2018, Dallas, United States, 11/12/18. https://doi.org/10.1109/ScalA.2018.00009

Liu K, Tiwari S, Sheng C, Krishnamoorthy A, Hong S, Rajak P et al. Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials. In Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis. Institute of Electrical and Electronics Engineers Inc. 2018. p. 41-48. 8638023. (Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis). doi: 10.1109/ScalA.2018.00009

Liu, Kuang ; Tiwari, Subodh ; Sheng, Chunyang et al. / Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials. Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis. Institute of Electrical and Electronics Engineers Inc., 2018. pp. 41-48 (Proceedings of ScalA 2018: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, Held in conjunction with SC 2018: The International Conference for High Performance Computing, Networking, Storage and Analysis).

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Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials

Publication series

Conference

ASJC Scopus Subject Areas

Keywords

Access to Document

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