Study Cluster melting by enhancing Parallel Tempering Monte Carlo Simulation with Gaussian Software Interface through GPU Acceleration for Efficient Energy Calculation

This project aims to simulate the melting of clusters that are important in the field of nanotechnology and catalysis. We will improve the computational efficiency of Parallel Tempering Monte Carlo (PTMC) simulations by integrating GPU capabilities and interfacing with Gaussian software for energy calculations. The project is an essential part of a Ph.D. thesis that aims to speed up simulations. It will involve developing compatible codes for various GPU architectures and establishing a connection between PTMC simulations and Gaussian software. This will expand the research capabilities in nanoscience, allowing for a deeper understanding of cluster melting. The project will benefit the participating institutions in Toronto and Berlin by building expertise in high-performance computing and nanotechnology, This knowledge will advance scientific research and equip future scientists and students with valuable skills in utilizing cutting-edge computational tools and methodologies.

Faculty Supervisor:

Rene Fournier

Student:

Partner:

ZUSE Institute Berlin

Discipline:

Physics

Sector:

Nanotechnology; Artificial Intelligence; Quantum Science

University:

York University

Program: