We describe a computational method based on density functional theory in which the total electronic density is expressed as a sum over “atomic” densities or densities localized at atomic sites. The atomic densities are determined self-consistently from a variational treatment of the total energy, which includes terms to account for kinetic energy due to the overlapping densities from separate a...

chemical hardness () and absolute electronegativity () have important applications in chemistry. inthe conceptual density functional theory (dft), these concepts has been associated with electronicenergy and the relationship with ionization energy (i) and electron affinity (a) of these concepts hasbeen given. in this study, graphical method was used in order to see the relationship with the a...

Introduction: Radiotherapy involves all methods that can provide a special amount of ionizing radiation to malignant tissue with the assumption that minimal damage to healthy tissues is achieved. We are looking for a valuable and reliable method to measure the absorption dose and also the ability to measure the absorption dose distribution in three dimensions, which today is th...

A possible mechanism of strain accommodation in large deformation of glasses is crystallization; deformation stability is a measure of the resistance of glasses to crystallization. We study the effect of atomic size ratio and atomic stiffness parameter (related to the curvature of the interatomic potential) on deformation stability of binary glasses using molecular static simulations. The defor...

Mass energy absorption coefficients and effective atomic numbers for photon energy absorption, ZPEAeff have been calculated in the energy range from 1 keV to 20 MeV for human tissues, Adipose Tissue, Blood Whole, Bone Cortical, Brain Grey/White Matter, Breast Tissue, Eye Lens, Lung Tissue, Muscle Skeletal, Ovary, Testis, Soft Tissue. Mass energy absorption coefficients and effective atomic numb...

A model Zr41.25Ti13.75Ni10Cu12.5Be22.5 (at.%) bulk metallic glass (BMG) is selected to explore the structural evolution on the atomic scale with decreasing temperature down to cryogenic level using high energy X-ray synchrotron radiation. We discover a close correlation between the atomic structure evolution and the strength of the BMG and find out that the activation energy increment of the co...

We demonstrate cavity cooling of all motional degrees of freedom of an atomic ensemble using light that is far detuned from the atomic transitions by several gigahertz. The cooling is achieved by cavity-induced frequency-dependent asymmetric enhancement of the atomic emission spectrum, thereby extracting thermal kinetic energy from the atomic system. Within 100 ms, the atomic temperature is red...