Related papers: Time-Dependent Density Functional Theory Simulatio…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
We investigate the column density distribution function of neutral hydrogen at redshift z = 3 using a cosmological simulation of galaxy formation from the OverWhelmingly Large Simulations (OWLS) project. The base simulation includes…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Ion beam charge neutralization by electron injection is a complex kinetic process. Recent experiments show that resulting self-potential of the beam after neutralization by plasma could be much lower than the temperature of plasma electrons…
We present a theory for excitation of heavy hydrogen-like projectile-ions by light target-atoms in collisions where the momentum transfers to the atom are very large on the atomic scale. It is shown that in this process the electrons and…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
We make use of the time-dependent density functional theory to derive a new formally exact expression for the dc resistivity of metals with impurities. This expression takes fully into account the dynamics of electron-electron interactions.…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
We study mutual ionization in collisions between atomic hydrogen and helium at impact velocities near the electronic threshold for this process (determined by the condition that kinetic energy of an equivelocity free electron is…
In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…
We present a new density functional, which is the result of a natural evolution and improvement of previous density functional theories for liquid helium. We focus on the key ingredients of the theory, showing how they determine important…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
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…
Low-frequency axial oscillations (5-50 kHz) stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
A method is presented which allows to obtain the position-dependent electric field and charge density by fits to velocity profiles from edge-TCT data from silicon strip-detectors. The validity and the limitations of the method are…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…