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Wentzcovitch Group

Latest News

events

International Conference in Computational Physics (CCP'22)

on May 19, 2022

Hosted by the University of Texas at Austin, August 1-4, 2022

Organized by Renata Wentzcovitch, James R. Chelikowsky, Ellen Zweibel, Feliciano, Giustino

Abstracts presented by Wentzcovitch group

  • Will be updated soon!

events

International Workshop on Recent Developments in Electronic Structure Methods (ES22)

on May 19, 2022

Hosted by Columbia University and the Flatiron Institute, May 31 - June 3, 2022

Organized by Renata Wentzcovitch, David Reichman, Raquel Queiroz, Timothy Berkelbach, Johannes Flick, hosted by Columbia University and Flatiron Institute

Abstracts presented by Wentzcovitch group

  • Will be updated soon!

events

2022 US-Africa Initiative in Electronic Structure Workshop

on May 19, 2022

Held online Wednesday-Friday, May 25 - 27, 2022, and hosted by Columbia University

Co-organizers: Renata Wentzcovitch, Richard Martin, Omololu Akin-Ojo, Sinead Griffin.

Latest Research

research

Mantle Properties

research

Cyberinfrastructure Development

Performing a state of the art study in geo- materials poses several challenges to both the human and the computer system:

  1. Preparing and submitting 102–103 jobs.
  2. Handling the huge workload imposed to the system.
  3. Monitoring hundreds of concurrently running jobs.
  4. Gathering relevant information scattered throughout hundreds or even thousands of output files from independent runs for further analysis.
  5. Performing the analysis preferably without having to transfer data back to the user workstation.

research

Ab Initio Geochemistry of Hydrous Phases

Hydrous phases are among the most important Earth components. They have technological and societal utility and are important for a broad suite of Earth processes, including the origin of life. From both thermodynamic and structural perspectives, however, they represent some of the most complex naturally occurring materials: their bonding often includes a combination of strong covalent, weak ionic, van der Waals, and hydrogen bonding, all within large unit cells. Most are solid solutions, and many are prone to variations in layer packing. Many prior studies of these materials have emphasized experimental measurements and analytic modeling of their thermodynamics. Such thermodynamic studies represent a fundamental tool for understanding present and past natural processes, including those that shaped—and continue to shape—the structure and evolution of our planet. Nevertheless, many properties of these materials and solid solutions are difficult to measure experimentally or model analytically. To make significant new progress and attain a deep and predictive understanding of these materials requires a more atomistic and theoretical approach.

Recent Publications

Phys. Rev. Materials

on May, 2022

Structure and motifs of iron oxides from 1 to 3 TPa
F. Zheng, Y. Sun, R. Wang, Y. Fang, F. Zhang, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho

Phys. Rev. Research

on May, 2022

Intermediate spin state and the B1-B2 transition in ferropericlase at Tera-Pascal pressures
T. Wan, Y. Sun, and R. M. Wentzcovitch

Phys. Rev. Research

on May, 2022

Ab initio investigation of H-bond disordering in δ-AlOOH
C. Luo, T. Wan, K. Umemoto, and R. M. Wentzcovitch