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The talk will highlight the importance of first principles calculations in understanding proton-exchanged zeolite catalysts, focusing on DFT, AIMD, and advanced methods like RPA and MLPT to improve reaction mechanism predictions and explore bio-sourced molecule transformations.

Sixty years of academic collaboration and thirty years of commercialization have led to the development of the Materials Genome, a mature technology in computational materials design. The national Materials Genome Initiative has driven global interest and adoption by U.S. corporations, facilitating innovations in manufacturing methods like 3D printing and significantly compressing the materials development cycle.

In this interview, Professor Sir Richard Catlow will tell us about his career that led to these accomplishments, his experience in industry, and the growing impact of computer simulations.

This presentation will cover the current status of VASP development and the vision for the future. In particular, one of the biggest new features of the upcoming VASP release will be highlighted: electron-phonon interactions from first principles.