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Simulation of Aqueous Mineral Interfaces, and Development of Ab Initio Plane-Wave Methods


EMSL Project ID
2101

Abstract

We will use ab initio plane-wave methods to perform simulations on surface complexes, rearrangements, and micro-solvations of metal-oxide surfaces. These simulations will allow us to study changes in oxidation numbers that are not easily nor well described by classical molecular dynamics approachs. This, of course, is the key to understanding oxidation/reduction reactions. The ab initio plane-wave calculations will allow us to explicitly look at reaction mechanisms and magnetic behavior, as well as possible electron-phonon distortions on the metal-oxide surfaces. We propose to improve and develop first principl methods, based on density functional theory, which are based on using plane-wave basis and pseudopotentials. State of the are plane-wave pseudopotential methods are currently able to handle complex systems containing hundreds of atoms. Improvements that we will implement into these codes are methods for calculating exact exchange and new gradient correction formulas. We will also continue to develop and improve upon the projector augmented wave method. This method allows us to treat first-row transition metals very accurately

Project Details

Project type
Exploratory Research
Start Date
2000-11-15
End Date
2003-11-16
Status
Closed

Team

Principal Investigator

John Weare
Institution
University of California, San Diego

Team Members

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

Related Publications

Valiev M, EJ Bylaska, and JH Weare. 2003. "Calculations of the Electronic Structure of 3d Transition Metal Dimers with Projector Augmented Plane Wave Method." Journal of Chemical Physics 119(12):5955-5964.