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Phase separation in hydrogen-helium mixtures at Mbar pressures

Autor: Morales, M. A., Schwegler, E., Ceperley, D. M., Pierleoni, C., Hamel, S., Caspersen, K.

Publikováno v: PNAS (2009) 106:1324-1329

The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature

Externí odkaz: http://arxiv.org/abs/0903.0980

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Towards an assessment of the accuracy of density functional theory for first principles simulations of water II

Autor: Schwegler, E., Grossman, G. C., Gygi, F., Galli, G.

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-Oppenheimer (BO) molecular dynamics techniques are compared for systems c

Externí odkaz: http://arxiv.org/abs/cond-mat/0405561

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A first principles simulation of rigid water

Autor: Allesch, M., Schwegler, E., Gygi, F., Galli, G.

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, water molecules were maintained at a fixed intramolecular geometry corresp

Externí odkaz: http://arxiv.org/abs/cond-mat/0401267

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