Research Rotation Project

Applications of Density Functional Theory

Peter Rez
Home Department - Physics
Areas of Study - Electron Microscopy and Theoretical Solid State Physics
Office - PSF 325
Phone - 4809656449
E-mail - Peter.Rez@asu.edu
Designation - Theoretical

There are a number of short term computational projects mainly involving the use of the VASP plane wave pseudopotential density functional code. These are in support of projects on novel radiation detectors, battery materials, grain boundary cohesion in metals, nanotube formation and calculating fundamental forces in biomineralization.

(1) Calculation of densities of states for scintillators—ultimately needed to calculate number of electron hole pairs generated from gamma ray. (2) Cohesive energies at twist boundaries, effects of impurities. Possibilities are Ag and Sb in copper. (3) Calculation of surface energies of graphene and catalyst materials such as Ni and Fe. (4) Calculation of a “force field” (in this case potential energy as a function of separation) for Ca interacting with carboxylate groups in acidic protein residues such as Aspartate and Glutamate or anion interaction with amidinium groups of basic residues such as Lysine, Histidine, Arginie.