Twenty-four different local and gradient-corrected density functional methods were used in a study of the reaction H + Hz-+ H2 + H. Barrier heights were calculated with a large basis set. The results were compared to those obtained by ab initio methods and experiment. It was found that conventional Kohn-Sham methods consistently and significantly underestimate the reaction barrier. In particula...

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as ...

In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The results for the closed-shell clusters of Al, Li, Na, K, and Cs with N =2, 8, 18, 20, 34, and 40 show that the clusters are 3% more compressed here than in the ...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

Submitted for the MAR07 Meeting of The American Physical Society Orbital Polarization in Itinerant Magnets IGOR SOLOVYEV, National Institute for Materials Science, Tsukuba, Japan — The correct description of the orbital magnetism is one of the longstanding problems in the density functional theory (DFT). One possible solution is to extend DFT by considering explicit dependence of the exchange-c...

in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

Using the density functional theory (DFT) in local electron spin approximation (LSDA), 2x2x2 supercells based on Ti 3 Sb compound have been studied. The contained their own vacancies and doped lithium atoms replacing and/or Sb. DFT-LSDA method was used to calculate structural, electronic, magnetic properties, enthalpy of formation, cohesion energy two modifications compound. We studied with cub...

Some density function theories ( DFT/ 6 - 311++ G (3 df, 3 pd ) basis set methods with as BPV86, B3PV91, B3LYP, LSDA, MPW1PW91, HCTH, THCTH, PBE1PBE, PBEPBE, and T PSSTPSS Hartree– Fock (HF) Ab initio methods. These calculations were at quadratic complete (CBS- Q method ). Results of these studies appear that DFT results overestimate underestimate EA’s values compared experimental calculations....

We perform extended calculations of the electronic structure and geometrical optimization of composed carbon structures where carbon acquires its sp (carbynes) or sp (graphene and aromatic components) hybrid character. We evaluate the electronic structure within the Density Functional Theory (DFT) in the Local Spin Density Approximation (LSDA), which provides a reliable estimate of the total ad...