Research Interests:

Characterization of metal-ceramic and ceramic-ceramic interfaces (how they form and degrade, and how to optimize interfacial adhesion), chemisorption and reaction of molecules on metals and metal oxides, and the degradation of metals via corrosion and embrittlement.

In my research group, we use quantum, classical, and statistical mechanics to predict the atomic level chemistry of molecules, surfaces, and bulk solids related to the design of new materials, e.g., metal alloys and engineering ceramics, electronic devices, and thermal barrier coatings. Our most exciting recent research includes the development of:
One defect in Aluminum Two defects in Aluminum	Explicit electron correlation methods in condensed phases so that, e.g., reactions in solids and liquids can be studied at the most accurate quantum mechanical level. Linear-scaling density functional theory molecular dynamics methods for treating thousands of atoms in bulk and at surfaces of metals. Development of local electron correlation methods that dramatically reduce the scaling of the most accurate techniques. Methods of searching for transition paths in gaseous and condensed phase processes.
An entirely new area in which we are beginning to work involves a collaboration with engineers to bridge length scales from the atomistic to the macroscopic, so that one can include chemistry at a fundamental level into models for, e.g., climate prediction, combustion simulations, and simulation of corrosion and fracture of materials.

Selected Publications:

• T. Kluener, N. Govind, Y. A. Wang, and E. A. Carter, "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles", Phys. Rev. Lett. 86, 5954 (2001).
• E. A. A. Jarvis, R. L. Hayes, and E. A. Carter, "Effects of Oxidation on the Nanoscale Mechanisms of Crack Formation in Aluminum", Chem. Phys. Chem. 2, 55 (2001).
• Y. A. Wang and E. A. Carter, Orbital-Free Kinetic Energy Density Functional Theory, in Theoretical Methods in Condensed Phase Chemistry, S. D. Schwartz, Ed., within the series Progress in Theoretical Chemistry and Physics, Kluwer, 117-84 (2000).
• S. C. Watson and E. A. Carter, "Linear Scaling Parallel Algorithms for the First Principles Treatment of Metals", Computer Physics Communications 128, 67 (2000).
• M. R. Radeke and E. A. Carter, "Ab Initio Dynamics of Surface Chemistry," Ann. Rev. Phys. Chem. 48, 243 (1997).

Biography:

Emily Ann Carter is a Professor of Chemistry at the University of California, Los Angeles. One of those rare native Californians, she received her B.S. in Chemistry at UC Berkeley in 1982 and Ph.D. in Chemistry at Caltech in 1987. She ventured eastward for a one-year postdoctoral fellowship at the University of Colorado, Boulder, before returning to Southern California as an Assistant Professor at UCLA in 1988. Dr. Carter was promoted to tenure in 1992 and to her current position in 1994. She is known for her work combining ab initio quantum chemistry with dynamics and kinetics, especially as applied to surface chemistry. More recently, her interests have moved toward bridging chemistry, solid state physics, materials science, and mechanical engineering with her work on linear scaling, orbital-free density functional methods that afford treatment of thousands of atoms from first principles, her embedding theory that combines quantum chemistry with condensed matter calculations, and her reduced scaling configuration interaction methods. Dr. Carter is now merging these techniques with finite element approaches to undertake multi-length-scale simulations of materials. The scientific questions she is working to answer include understanding how materials fail due to chemical and mechanical effects and how to optimally protect these materials. Within the CNSI, she will be using her multiscale techniques to predict the behavior of nanosystems. This work has garnered her a number of national and international awards including Fellowships of the American Vacuum Society, the American Physical Society, and the AAAS.