INTERNATIONAL SCHOOL FOR ADVANCED STUDIES CONDENSED MATTER THEORY SECTOR Non-local correlation in Density Functional Theory

INTERNATIONAL SCHOOL FOR ADVANCED STUDIES CONDENSED MATTER THEORY SECTOR Toward Realistic DFT Description of Complex Systems: Ethylene Epoxidation on Ag-Cu Alloys and RPA Correlation in van der Waals Molecules

International School for Advanced Studies Condensed Matter Theory Sector

INTERNATIONAL SCHOOL FOR ADVANCED STUDIES CONDENSED MATTER THEORY SECTOR Anderson Localization in Disordered Systems with Competing Channels

خواص ساختاری و پاشندگی فونونها در بلورNaCI

  Although many phenomena in condensed matter Physics can be understood on the basis of a model, there are also considerable number of physical properties of solid which can not be explained except in the framework of lattice dynamics.   We have calculated the phonon frequencies of Na Cl, using an approach which is a combination of frozen phonon and force constants methods in the framework of d...

Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube

We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...