Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session Q60: Emerging Trends in Molecular Dynamics Simulations and Machine Learning V
3:00 PM–4:48 PM,
Wednesday, March 8, 2023
Room: Room 419
Sponsoring
Units:
DCOMP DSOFT GDS DPOLY
Chair: Aravind Krishnamoorthy, University of Southern California
Abstract: Q60.00005 : First-principles path-integral molecular dynamics study of ferroelectricity and isotope effects in KDP crystals with deep neural networks*
4:12 PM–4:24 PM
Presenter:
Bingjia Yang
(Princeton University)
Authors:
Bingjia Yang
(Princeton University)
Pinchen Xie
(Princeton University)
Roberto Car
(Princeton University)
Based on a neural network dipole model trained on maximally localized Wannier function data, we obtain a PIMD description of the Berry-phase polarization of KDP and DKDP. The calculated spontaneous polarization agrees closely with experiments, and the deuteration is found to increase the rigidity of local dipoles, leading to a more order-disorder character of DKDP.
*This work was supported by the Computational Chemical Center: Chemistry in Solution and at Interfaces (CSI) funded by the DOE Award DE-SC0019394. The simulations in this work were performed on computational resources managed and supported by Princeton Research Computing, a consortium of groups including the Princeton Institute for Computational Science and Engineering (PICSciE) and the Office of Information Technology's High Performance Computing Center and Visualization Laboratory at Princeton University.
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