We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn–Sham density functional theory calculations isolated systems such as molecules well extended crystals and surfaces, in both static dynamic settings. It is straightforward to install/use highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number...

We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or twoplus threenucleon interactions. Many-body calculations are performed using a finite harmonicoscillator (HO) basis. To facilitate convergence for realistic inter-nucleon in...

Accurate ab initio methods for performing quantum mechanical calculations have been available for many years, but their speed, complexity and instability have generally constrained researchers to studying only a few systems at a time. However, advances in computer speed and ab initio algorithms have now created fast and robust codes, where large numbers of calculations can be performed automati...

Ab initio calculations in bcc iron show that a 111 screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energ...

  Objective(s): Recently we reported that the soybean 15-lipoxygenase (SLO) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards FeIII-OH in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. In this paper the results of a comparative study on the SLO inhibitory activities of the ...