activity
20092023
most citedNeuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport

526 citations · 4.4k across the 56 of their papers we have counts for

collaborators
Showing 2015Show all

2 papers · 1 filter

cond-mat.mes-hall2015★ 27 cited

Silicon and silicon-nitrogen impurities in graphene: structure, energetics and effects on electronic transport

Mikko M. Ervasti, Zheyong Fan, Andreas Uppstu +2

We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic s…

cond-mat.mes-hall2015★ 326 cited

Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations

Zheyong Fan, Luiz Felipe C. Pereira, Hui-Qiong Wang +3

We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecu…