The controllability over strongly correlated electronic states promises unique electronic devices. A recent example is an optically induced ultrafast switching device based on the transition between the correlated Mott insulating state and a metallic state of a transition metal dichalcogenide 1T-TaS2. However, the electronic switching has been challenging and the nature of the transition has be...

The nature and energetics of the low-lying singlet states of polyenes have presented significant challenges for electronic structure methods. This is particularly true for conventional implementations of time-dependent density functional theory (TDDFT), which, because of their use of the adiabatic approximation, have difficulty in describing states of ‘doubly-excited character’. We show that us...

In a recent article (Cancès, Deleurence and Lewin, Commun. Math. Phys. 281 (2008), pp. 129–177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decompo...

The general equation of state which was found for dense fluids, both compressed liquids and dense supercritical fluids, namely "Linear Isotherm Regularity," is extended to the lower density range, specifically for densities lower than the Boyle density. This new equation of state which is called "ELIR" is shown to be compatible with the equations of state based on statistical-mechanical the...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...