http://nano-bio.ehu.es/files/articles/Gonze_CPC_2009_590.pdf

ABINIT: First-principles approach to material and nanosystem properties

Hydrogen and helium are the most abundant elements in the Universe. They are also, in principle, the most simple. Nonetheless, they display remarkable properties under extreme conditions of pressure and temperature that have fascinated theoreticians and experimentalists for over a century. Advances in computational methods have made it possible to elucidate ever more of their properties. Some of these methods that have been applied in recent years, in particular, those that perform simulations directly from the physical picture of electrons and ions, such as density functional theory and quantum Monte Carlo are reviewed. The predictions from such methods as applied to the phase diagram of hydrogen, with particular focus on the solid phases and the liquid-liquid transition are discussed. The predictions of ordered quantum states, including the possibilities of a low- or zero-temperature quantum fluid and high-temperature superconductivity are also considered. Finally, pure helium and hydrogen-helium mixtures, the latter which has particular relevance to planetary physics, are discussed.

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The properties of hydrogen and helium under extreme conditions

/pdf/the-properties-of-hydrogen-and-helium-under-extreme-51fxs3cj1p.pdf

The Properties of Hydrogen and Helium Under Extreme Conditions

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

http://digital.csic.es/bitstream/10261/235442/1/octopusystem.pdf

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

The uniform electron gas at warm dense matter conditions

It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.

Very-high-temperature molecular dynamics

Ab initio molecular dynamics is used to compute the thermal conductivity of hydrogen at $80\text{ }\text{ }\mathrm{g}\text{ }{\mathrm{cm}}^{\ensuremath{-}3}$ and temperature up to 800 eV. Pressures and ionic structure are compared with orbital-free calculations. Thermal conductivity is evaluated using the Kubo-Greenwood formula and is compared with models currently used in hydrodynamical simulations of inertial confinement fusion.

Ab initio determination of thermal conductivity of dense hydrogen plasmas.

Ab initio molecular dynamics is used to compute the thermal and electrical conductivities of hydrogen from 10 to 160 g cm–3 and temperatures up to 800 eV, i.e., thermodynamical conditions relevant to inertial confinement fusion (ICF). The ionic structure is obtained using molecular dynamics simulations based on an orbital-free treatment for the electrons. The transport properties were computed using ab initio simulations in the DFT/LDA approximation. The thermal and electrical conductivities are evaluated using Kubo–Greenwood formulation. Particular attention is paid to the convergence of electronic transport properties with respect to the number of bands and atoms. These calculations are then used to check various analytical models (Hubbard’s, Lee–More’s and Ichimaru’s) widely used in hydrodynamics simulations of ICF capsule implosions. The Lorenz number, which is the ratio between thermal and electrical conductivities, is also computed and compared to the well-known Wiedemann–Franz law in different regi...

On the transport coefficients of hydrogen in the inertial confinement fusion regime a)

We use a model combining, in a consistent way, orbital-free density functional theory (OF-DFT) and molecular dynamics (MD), to compute the thermodynamical, structural and dynamical properties of Fe and Au plasmas at conditions relevant to astrophysics and inertial confinement fusion (ICF). The newly developed parallel numerical scheme presented here allows to propagate hundreds of particles and to obtain accurate transport properties. This allows us to investigate the validity of the commonly used one-component plasma (OCP) model in predicting the pair correlation, the diffusion and viscosity coefficients for these two high-temperature high-density plasmas.

Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics

We have calculated viscosity and mutual diffusion of deuterium-tritium (DT) in the warm, dense matter regime for densities from 5 to 20 g/cm{sup 3} and temperatures from 2 to 10 eV, using both finite-temperature Kohn-Sham density-functional theory molecular dynamics (QMD) and orbital-free molecular dynamics (OFMD). The OFMD simulations are in generally good agreement with the benchmark QMD results, and we conclude that the simpler OFMD method can be used with confidence in this regime. For low temperatures (3 eV and below), one-component plasma (OCP) model simulations for diffusion agree with the QMD and OFMD calculations, but deviate by 30% at 10 eV. In comparison with the QMD and OFMD results, the OCP viscosities are not as good as for diffusion, especially for 5 g/cm{sup 3} where the temperature dependence is significantly different. The QMD and OFMD reduced diffusion and viscosity coefficients are found to depend largely, though not completely, only on the Coulomb coupling parameter {Gamma}, with a minimum in the reduced viscosity at {Gamma}{approx_equal}25, approximately the same position found in the OCP simulations. The QMD and OFMD equations of state (pressure) are also compared with the hydrogen two-component plasma model.

Flavien Lambert

Papers

Very-high-temperature molecular dynamics

Ab initio determination of thermal conductivity of dense hydrogen plasmas.

On the transport coefficients of hydrogen in the inertial confinement fusion regime a)

Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics

Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime