Annual meeting of the Swiss Physical Society 2018

【515】 Silicon liquid structure and crystal nucleation from ab-initio deep metadynamics

30 Aug 2018, 18:15

15m

CE 2 (EPFL)

Talk Advanced Electronic-Structure Developments and Applications Advanced Electronic-Structure Developments and Applications

Speaker

Luigi Bonati (ETH Zurich and USI Lugano)

Description

We trained a deep neural network potential [1] based on a set of data generated by well-tempered metadynamics [2] simulations that use a classical potential.
We employed the SCAN exchange-correlation functional [3] and converged the calculations with respect to BZ sampling.
The resulting potential is used to study the nucleation and liquid state properties of silicon, on timescales and system sizes that are beyond the reach of ab-initio molecular dynamics.

[1] Zhang, E et al., P.R.L. (2018)
[2] Barducci, Bussi, and Parrinello, P.R.L. (2008)
[3] Sun, Ruzsinszky, and Perdew, P.R.L. (2015)