388180 Atomistic Descriptors of Material Properties

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Thomas A. Manz, Chemical & Materials Engineering, New Mexico State University, Las Cruces, NM

Modeling and simulation of materials can be performed across various length scales. This presentation focuses on modeling at the smallest scale using Density Functional Theory (DFT) and other ab initio methods to compute the properties of individual atoms in materials. Atomic population analysis techniques partition the total electron and spin density distributions of a material into individual atomic contributions. Integrating the electron density and spin density assigned to each atom gives the net atomic charges and atomic spin moments, respectively. Atomic spin moments quantify the magnetic structure of a material. The amount of electron density overlap between two nearby atoms can be used to compute effective bond orders that are important for understanding the nature of chemical bonds in materials. The effective volume of each atom (computed by the third order radial moment of the atomic electron density distribution) can be used to compute the C6 dispersion coefficients (Tkatchenko and Scheffler, Physical Review Letters, 2009, Vol. 102, 073005). The net atomic charges and C6 dispersion coefficients can be used to parameterize force-fields used in classical molecular dynamics and Monte Carlo simulations. This talk will survey recent developments in atomic population analysis methods, discuss the relative merits of various approaches, and highlight important applications.

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