One of the most challenging issues in materials physics is to predict the properties of defects
in matter. Such defects play an important role in functionalizing materials for use in …

We develop a stochastic formulation of the optimally tuned range-separated hybrid density
functional theory that enables significant reduction of the computational effort and scaling of …

Several static and dynamic properties of the liquid Li-Pb alloy at diverse compositions, have
been calculated by means of ab initio molecular dynamics simulation study. This alloy has …

Recent increases in computational efficiency have enabled large-scale ab initio molecular
dynamics simulations to be performed on molten eutectic Al 1− x Si x alloys (x= 0.12). Atomic …

We present ab initio molecular dynamics simulations of liquid and amorphous silicon
dioxide. The interatomic forces in our simulations are calculated using real-space …

We have examined the properties of CdS-ZnS and ZnS-CdS core-shell nanocrystals over a
range of shell thicknesses using a real-space pseudopotential-density functional theory …

Real space pseudopotentials have a number of advantages in solving for the electronic
structure of materials. These advantages include ease of implementation, implementation on …

We examine the structural stability and magnetization for nickel clusters containing up to 500
atoms by performing first-principles calculations based on pseudopotential in real space …

Short range orders (SROs) in molten Al from 943 to 1523 K have been studied through ab
initio molecular dynamics simulations. Pair-correlation functions, bond-angle distribution …

The vibrational Stark shift is an important effect in determining the electrostatic environment
for molecular or condensed matter systems. However, accurate ab initio calculations of the …