[HTML][HTML] Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids
We study two types of intrinsic uncertainties, statistical errors and system size effects, in
estimating shear viscosity via equilibrium molecular dynamics simulations, and compare …
estimating shear viscosity via equilibrium molecular dynamics simulations, and compare …
Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures
Electronic stopping power in warm dense matter can affect energy transport and heating in
astrophysical processes and internal confinement fusion. For cold condensed matter …
astrophysical processes and internal confinement fusion. For cold condensed matter …
First-principles prediction of the softening of the silicon shock Hugoniot curve
Shock compression of silicon (Si) under extremely high pressures (> 100 Mbar) was
investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) …
investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) …
Dragon: a multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter
As progress in electronic structure theoretical methods is made, ab initio molecular
dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming …
dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming …
Nature of the electronic structure of plutonium
L Huang, H Lu - Physical Review B, 2020 - APS
Plutonium (Pu), in which the 5 f valence electrons always wander the boundary between
localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly …
localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly …
Transport properties of an asymmetric mixture in the dense plasma regime
We study how concentration changes ionic transport properties along isobars-isotherms for
a mixture of hydrogen and silver, representative of turbulent layers relevant to inertial …
a mixture of hydrogen and silver, representative of turbulent layers relevant to inertial …
Diffusion coefficients in the envelopes of white dwarfs
RA Heinonen, D Saumon, J Daligault… - The Astrophysical …, 2020 - iopscience.iop.org
The diffusion of elements is a key process in understanding the unusual surface composition
of white dwarfs and their spectral evolution. The diffusion coefficients of Paquette et al. have …
of white dwarfs and their spectral evolution. The diffusion coefficients of Paquette et al. have …
Plastic ablator and hydrodynamic instabilities: A first-principles set of microscopic coefficients
F Lambert, V Recoules - Physical Review E—Statistical, Nonlinear, and Soft …, 2012 - APS
We have performed orbital-free and quantum molecular dynamics simulations on plastic
ablator along two isochores, namely 7 and 9 g cm− 3, from 5 to 40 eV. These …
ablator along two isochores, namely 7 and 9 g cm− 3, from 5 to 40 eV. These …
Structure, equation of state, diffusion and viscosity of warm dense Fe under the conditions of a giant planet core
J Dai, Y Hou, D Kang, H Sun, J Wu… - New Journal of …, 2013 - iopscience.iop.org
Fe exists abundantly in the universe. In particular, the dynamic structures and transport
properties of warm dense Fe are crucial for understanding the evolution and structures of …
properties of warm dense Fe are crucial for understanding the evolution and structures of …
Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics
We have performed a systematic study of lithium hydride (LiH), using orbital-free molecular
dynamics, with a focus on mass transport properties such as diffusion and viscosity by …
dynamics, with a focus on mass transport properties such as diffusion and viscosity by …