density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.dis-nn2025
Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
T. Bryk, O. Bakai, A. P. Seitsonen
We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm. Along this isothermal line we performed an analysi…
cond-mat.dis-nn2020★ 1 cited
Structural and dynamic features of liquid Si under high pressure above the melting line minimum
T. Demchuk, T. Bryk, A. P. Seitsonen
We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal lin…