Samuel James Newcome

Samuel James Newcome is a Researcher at the Technical University of Munich (TUM), affiliated with the Chair for Scientific Computing in Computer Science within the Department of Computer Science. He has been at TUM since 2022, focusing on performance algorithms for Molecular Dynamics (MD) simulations, teaching, and organizing academic events like the Ferienakademie.

Education

• M.Sc. in Modern Applications in Mathematics, University of Bath (2021)
• B.Sc. in Mathematical Sciences, University of Bath (2020)

Research Interests

• Molecular Dynamics Simulations (multi-site and 3-body)
• Algorithm Selection and Auto-Tuning
• Kernel-Level Optimizations
• Geometric Numerical Integration

Articles Trends Recent work emphasizes algorithm selection strategies and optimization in MD simulations, particularly leveraging AutoPas for dynamic algorithm selection and energy/time efficiency. Research spans interdisciplinary applications in physics, chemistry, and high-performance computing.

Advising & Grants

• Supervised over 20 theses on topics like algorithm selection, kernel optimizations, and molecular dynamics methods.
• Guides students in developing parallelization, vectorization, and simulation frameworks (e.g., AutoPas, ls1-Mardyn).

Labs/Teams Active contributor to the Chair of Scientific Computing in Computer Science, collaborating on projects like MaST and AutoPas. Engaged with initiatives such as BGCE, CSE, and IGSSE at TUM.