相关论文: Metallization of molecular hydrogen
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
The effects of strong Coulomb correlations in dense three-dimensional electron-hole plasmas are studied by means of unbiased direct path integral Monte Carlo simulations. The formation and dissociation of bound states, such as excitons and…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
One-dimensional (1D) electron-hole (e-h) systems in a high-density regime is investigated by means of bozonization techniques. It turned out that the systems are insulating even at the high density limit and that the exciton Mott transition…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Layered molybdenum dichalchogenides are semiconductors whose gap is controlled by delicate interlayer interactions. The gap tends to drop together with the interlayer distance, suggesting collapse and metallization under pressure. We…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant ($\lambda$) averaged XC hole $\bar{n}_\text{xc}(\mathbf{r},\mathbf{r}')$, representing the probability…
Warm dense matter (WDM) has emerged as one of the frontiers of both experimental and theoretical physics and is challenging traditional concepts of plasma, atomic, and condensed-matter physics. While it has become common practice to model…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…