相关论文: Density functional calculations for 4He droplets

We study the hydrodynamics of quantum 4He crystal oscillations in a superfluid liquid with involving the dynamics of atomically rough surfaces. It is shown that, due to enhancement of the kinetic growth coefficient as the temperature…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

The energy and angular momentum of both straight and curved vortex states of a helium nanodroplet are examined as a function of droplet size. For droplets in the size range of many experiments, it is found that during the pickup of heavy…

Efficient and high capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional…

A consistent quantum mechanical calculation of partial cross-sections leading to different final states of antiprotonic helium atom was performed. For the four-body scattering wave function, corresponding to the initial state, as well as…

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and abundant energy resources. Hydrogen plays an ideal and…

The $1s^2->1s2p(^1P)$ excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk helium, the energy shifts predicted from…

We present numerical results obtained from Time-Dependent Density Functional calculations of the dynamics of liquid He-4 in different environments characterized by geometrical confinement. The time-dependent density profile and velocity…

The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…

It is known that homogeneous distribution of particles in Coulomb-like systems can be unstable, and spatially inhomogeneous structures can be formed. A simple method for describing such inhomogeneous systems and obtaining spacial…

A multi-time extension of a density correlation function is introduced to reveal temporal information about dynamical heterogeneity in glass-forming liquids. We utilize a multi-time correlation function that is analogous to the higher-order…

In living cells, cycles of formation and dissolution of liquid droplets can mediate biological functions such as DNA repair. However, the minimal physicochemical prerequisite for such droplet oscillations remains elusive. Here, we present a…

We establish the global well-posedness of overdamped dynamic density functional theory (DDFT): a nonlinear, nonlocal integro-partial differential equation used in statistical mechanical models of colloidal fluids, and other applications…

Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…

High resolution spectroscopy of doped molecules in 4He nano-droplets and clusters gives a signature of superfluidity in microscopic system, termed as microscopic superfluidity. Ro-vibrational spectrum of 4HeN-M clusters is studied with the…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

The excitation spectrum of the density collective oscillations is computed for multi-component molecular mixtures both with Coulomb and (repulsive) short-range interactions. Distinct sound-like excitations appear, governed by the…