您好:

台灣理論計算分子科學學會自2021年起建置一個平台能讓會員們多了解年輕學者的研究方向，促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行，時間訂於每月最後一週的週四晚上6點開始。

T2CoMSA Forum

Speaker: Dr. Chun-Wei Pao (Research Fellow, Research Center for Applied Sciences, Academia Sinica)

http://www.rcas.sinica.edu.tw/faculty/cwpao.html

Title: Machine Learning-enabled Force Fields: solution toward complex material puzzles with atomistic resolution?

Time: 6:00pm, Thursday, June 30, 2022 (GMT+8)

Registration: https://forms.gle/PNUTuopCLzBW82HT9

Registration deadline: 12:00pm, June 30, 2022 (GMT+8)

Abstract:

Complex materials are gaining increasing attentions from both industrial and academic community. Nevertheless, owing to the combinatorially complicate chemical space spanned, these complex materials have imposed grand challenge to both experimental and theoretical teams. In this talk, I will present our recent efforts in utilizing machine learning-enabled force fields to tackle the problems of revealing the microstructures of complex materials. I will firstly present our extensive Monte Carlo simulations to provide insights into the process-structure-property of complex perovskite using artificial neural network scheme; then, I will present our large-scale molecular dynamics simulations of the plastic deformation of ultraelastic complex alloy using the spectral neighbor analysis potential. I hope that these examples of applications could provide useful insights into both the pros and cons of the machine learning-enabled models brought to theoreticians for the problem of complex materials.

--

====================================================

台灣理論計算分子科學學會

Taiwan Theoretical and Computational Molecular Sciences Association

Website: http://www.t2comsa.tw/

FB: https://www.facebook.com/t2comsa/

Email: t2comsa@gmail.com

====================================================