Renata M. Wentzcovitch, Fellow

Electronic, Structural, and Thermodynamical Properties of Materials

This group’s research dealt with the development and application of first principles electronic structure methods, emphasizing the study of solids at high pressures and temperatures. It is very difficult to create high pressure and temperature conditions in controlled laboratory experiments; however, reliable and predictive simulations are possible using first principles constant pressure molecular dynamics and high performance computing. Simulations of solids at high pressures are of extraordinary importance to earth science, since such simulations predict the structural and elastic properties of earth forming materials. Their knowledge is required to provide a consistent basis for a discussion of the chemistry and physics of the earth’s interior. From a fundamental point of view, high-pressure studies can extend scientific understanding of atomic bonding. Examples of other problems of interest in the Wentzcovitch group included pressure-induced solid-state amorphization, zeolite aluminosilicates, alumina and ruby, and, more recently, magnetic oxides and first principles phonon thermodynamics.

Research Group and Collaborator

Matteo Cococcioni, Graduate Student Researcher
Biyaya Karki, Supercomputing Institute Research Scholar
Lars Stixrude, Department of Geoogical Science, University of Michigan, Ann Arbor
Kendall T. Thomson, Research Associate
Koichiro Umemoto, Graduate Student Researcher