Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error”

Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} In this paper, we study the structural and electronic properties of the cubic PbTiO3 compound by using the density functional the...

Investigating the Effects of Molecular Oxygen Impurity on the Quadrupole Coupling Constants of Boron Nitride Nanotubes: Computational Studies

Density functional theory (DFT) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (Qcc) parameters of armchair and zigzagboron nitride nanotubes (BNNTs). Optimization processes have been performed to relax the original andimpure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated...

About the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error.

The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory has been tested in simple model systems. The inclusion of the self-interaction correction cancels the nondynamical correlation energy contributions simulated by the commonly used functionals. Hence, such correction should be important in th...

Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)

“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...