Related papers: Dimensional interpolation for metallic hydrogen

A gas of ultracold molecules interacting via the long-range dipolar potential offers a highly controlled environment in which to study strongly correlated phases. However, at particle coalescence the divergent $1/r^3$ dipolar potential and…

Using previous experimental data of diffusion in metallic alloys, we obtain real values for an interpolation parameter introduced in a mean-field theory for diffusion with interaction. Values of order 1 were found as expected, finding…

In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…

It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…

Liquid metallic hydrogen (LMH) was recently produced under static compression and high temperatures in bench-top experiments. Here, we report a study of the optical reflectance of LMH in the pressure region of 1.4-1.7 Mbar and use the Drude…

Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…

We investigate the entanglement properties of thermal states of the harmonic lattice in one, two and three dimensions. We establish the value of the critical temperature for entanglement between neighbouring sites and give physical reasons.…

Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…

By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

A rigorous formalism for determining the electric dipole polarizability of a three-hadron bound complex in the case that the system has only one bound (ground) state has been elaborated. On its basis, by applying a model wave function that…

We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite…

The insulator-to-metal transition in dense fluid hydrogen is an essential phenomenon to understand gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using fast laser spectroscopy…

The electric dipole moment of the hydrogen-like atom induced by a monopole moving outside the electron shell is calculated. The correction to the energy of the ground state of the hydrogen atom due to this interaction is calculated.

The ability to reliably measure the energy of an excited hadron in Lattice QCD simulations hinges on the accurate determination of all lower-lying energies in the same symmetry channel. These include not only single-particle energies, but…

Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…

The present work is a proof of concept of the capabilities of paralellization in the calculation of metamaterials in a non-linear regime. In this work we subdivided the bulk material into subregions where the mechanical properties are…

The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…

Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…