1.3k citations · 2.4k across the 19 of their papers we have counts for
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cond-mat.soft2004★ 358 cited
Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
E. Schwegler, G. C. Grossman, F. Gygi +1
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Opp…
cond-mat2004★ 79 cited
A first principles simulation of rigid water
M. Allesch, E. Schwegler, F. Gygi +1
We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, wate…