相关论文: Isotope quantum effects in the metallization trans…

H2O is one of the most important substances needed in sustaining life; but yet not much is known about its ground state. Here, a previously unidentified anomaly is identified in the form of a minimum in the imaginary part of the dielectric…

For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…

The liquid-vapor transition in He-3 and He-4 is investigated by means of path-integral molecular dynamics and the quantum virial expansion. Both methods are applied to the critical isobar and the critical isochore. While previous…

Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…

Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…

Although hydrogen is the simplest of atoms, it does not form the simplest of solids or liquids. Quantum effects in these phases are considerable (a consequence of the light proton mass) and they have a demonstrable and often puzzling…

The insulator to metal transition in solid hydrogen was predicted over 70 years ago but the demonstration of this transition remains a scientific challenge. In this regard, a peak in the temperature vs. pressure melting line of hydrogen may…

Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…

Recent reports reveal that isothermal chemical doping of hydrogen in correlated complex oxides such as perovskite nickelates (e.g. NdNiO3) can induce a metal-to-insulator transition (MIT) without the need for temperature modulation. In this…

Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…

Hydrogen exhibits quantum phenomena, such as tunneling in materials. According to theory, the quantum properties of hydrogen change significantly in superconductors due to the emergence of an energy gap on the Fermi surface, which reduces…

The influence of turbulent mixing on the chemistry of the interstellar medium has so far received little attention. Previous studies of this effect have suggested that it might play an important role in mixing the various phases of the…

A theoretical study of the polarization entanglement of two photons emitted in the decay of metastable ionic states is performed within the framework of density matrix theory and second-order perturbative approach. Particular attention is…

H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE)…

In previous work,1 we showed that hydrogen metallizes in phase III at temperatures below ~200 K and at pressures near ~350 GPa. Here, we perform a detailed study of electrical conductivity R(T) in phase III over a pressure range of 200-400…

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…

Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…

We consider general theoretical models of water and in particular the nature of the motions of the hydrogen nuclei. If the motion of hydrogen nuclei is classical, then the thermodynamic pressure equation of state for heavy water wherein the…

The frequencies of transitions between hyperfine levels of ground-state atoms can be measured with exquisite precision using magnetic-resonance techniques. This makes hyperfine transitions ideal probes of QED effects originating from the…

This work follows Lykins et al. discussion of classic plasma cooling function at low density and solar metallicity. Here we focus on how the cooling function changes over a wide range of density (n_H<10^12 cm^(-3)) and metallicity (Z<30Z…