Related papers: Time-Dependent Density Functional Theory Simulatio…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
The electron impact ionization of atomic hydrogen is calculated for incident elrctron energy 76.46 eV. The Hartree-Fock approximation is used to calculate the initial state which includes both bound and continum wave functions. The final…
Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
Amidst the growing importance of hydrogen in a sustainable future, it is crucial to develop coatings that can protect hydrogen-sensitive system components in reactive hydrogen environments. However, the prediction of the chemical stability…
We have introduced a new method of estimating the electron temperature and density of H II regions by using single dish observations. In this method, multiple hydrogen radio recombination lines of different bands are computed under the…
The method of moments is used to calculate the dynamic conductivity of strongly coupled fully ionized hydrogen plasmas. The electron density $n_{e}$ and temperature $T$ vary in the domains $ 10^{21} < n_{e} < 10^{24} {\rm cm}^{-3}$, $10^{4}…
In this study an automated software model using digital image processing techniques is proposed for extracting the image characteristics and contiguity of liquid phase sintered tungsten heavy alloys. The developed model takes a typical…
Neutral tungsten is the primary candidate as a wall material in the divertor region of the International Thermonuclear Experimental Reactor (ITER). The efficient operation of ITER depends heavily on precise atomic physics calculations for…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
The hadron production in heavy ion collision is treated in the framework of thermodynamic vision. Thermodynamic system formed during central collision of Pb-Pb at high energies is considered, through which binary collision is assumed among…
We study the charge induced in a Thomas-Fermi metal by an ion in vacuum, using an atomistic description employed in constant-potential molecular dynamics simulations, and compare the results with the predictions from continuum…
In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed. The orbital…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…