Renata M.M. Wentzcovitch

A physicist devoted to quantum mechanical studies of materials developing and using ab initio methodologies based on density functional theory and pseudopotentials. These theoretical methods rely only on knowledge of the fundamental constants and atomic numbers, yet they are predictive beyond the current limits of many experiments, particularly with regard to matter subjected to extreme pressures and temperatures such as those encountered in planetary interiors. Wentzcovitch was one of the inventors of self-consistent Born-Oppenheimer molecular dynamics, whose applications include accurate simulation of structural phase transitions, insights into exotic electronically driven transitions, and solid-state amorphization. She developed/implemented a method for computing high-temperature properties of materials based on the quasiharmonic approximation. Revealed a discrepancy between observed and predicted seismic velocities of lowermost mantle rocks, indicating the existence of a distinct phase in this region. Predicted post-perovskite structure properties with remarkable clarity. Demonstrated that MgSiO3 dissociates into elementary oxides at extreme pressures and temperatures typical of giant planets (40 Mbar, 20,000 K). Fellow, American Physical Society, the American Geophysical Union, and the Mineralogical Society of America. Recipient, Alexander von Humboldt Award.