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Ab initio thermodynamics of liquid and solid water
Bingqing Cheng, Edgar A. Engel, Jörg Behler +2
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously ta…
Melting Si: beyond density functional theory
Florian Dorner, Zoran Sukurma, Christoph Dellago +1
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatmen…
Melting of icosahedral gold nanoclusters from molecular dynamics simulations
Yanting Wang, S. Teitel, Christoph Dellago
Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis sh…
Melting and Equilibrium Shape of Icosahedral Gold Nanoparticles
Yanting Wang, S. Teitel, Christoph Dellago
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and t…