activity
20102026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5.4k across the 14 of their papers we have counts for

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Showing 2010Show all

2 papers · 1 filter

cond-mat.mtrl-sci2010

Ab initio quality study of the graphite-diamond phase coexistence

Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kühne +2

An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN…

cond-mat.mtrl-sci2010★ 133 cited

Ab initio quality neural-network potential for sodium

Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kuhne +2

An interatomic potential for high-pressure high-temperature (HPHT) crystalline and liquid phases of sodium is created using a neural-network (NN) representation of the ab initio po…