I review the current status of lattice Monte-Carlo computations of the equation of state of QCD, our current understanding of the thermalization process at collider energies, and two new theoretical developments, one pertaining to the ab-initio calculation of the low-x gluon structure of heavy nuclei, the other to the chaotic behavior of QCD. At the end I give a brief overview of the status of ...

Calculation of Ni 2p photoelectron spectra for NiO has been performed within a picture which takes into full account the itinerant character of valence electrons and the localized many-body interaction between core and valence electrons. The results of an ab initio band-structure calculation are used as an input for the calculation of self-energy correction and spectral function according to a ...

The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and thermodynamic properties. Its field of applicability has now extended beyond Condensed Matter, and is successfully used in Statistical Mechanics and High En...

ab initio calculation at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). the mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-tc) structure. degenerateinterconversion of 1-tc with it...

Calculation of Ni 2p photoelectron spectra for NiO has been performed within a picture which takes into full account the itinerant character of valence electrons and the localised many body interaction between core and valence electrons. The results of an ab-initio band structure calculation are used as an input for the calculation of self-energy correction and spectral function according to a ...

An ab-initio calculation based on full potential linearised augmented plane wave method of density functional theory (DFT) within the localised density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) for exchange correlation potential is performed to investigate the structural, phase transition and electronic structure of Zinc Sulfide (ZnS). A comp...

The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical and thermodynamical properties. Its field of applicability has now extended beyond Condensed Matter, and is successfully used in Statistical Mechanics and Hig...

Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Fin...

We examine the possibility of excitonic superconductivity at a metal–semiconductor interface. An ab initio RPA calculation of the screened Coulomb electron–electron interaction is performed for the silicon–jellium multilayer model. The superconducting kernel for this multilayered system is found to be positive in the whole frequency range considered. We show that the inclusion of local field ef...

We report high resolution transmission electron microscopy and ab initio calculation results for the defect formation in Pt nanocontacts (NCs). Our results show that there is a size limit to the existence of twins (extended structural defects). Defects are always present but blocked away from the tip axes. The twins may act as scattering plane, influencing contact electron transmission for Pt N...