Specific heat of antiferromagnetic CsNiBr3

The mechanical behavior of nanostructured metals based on molecular dynamics computer simulations

“…The interatomic force descriptions used in most MD simulations are of empirical or semi-empirical origin. 12 While the empirical force representation has the advantage of being computationally efficient, it is unable to fully capture the many-bodied nature of electron bonding, particularly the complex, self-consistent electron density variation as a function of local structure and chemistry in the vicinity of defects. As a consequence of these limitations, deducing the relationship between simulation predictions and experimental observations is not always straightforward, and has to be extrapolated on the basis of a rigorous theoretical analysis.…”