Samuel James Newcome, M. Sc.

Technical University of Munich

TUM School of CIT
Department of Computer Science
Boltzmannstrasse 3
85748 Garching

Office: MI 02.05.036
Mail: samuel.newcome (at)
Tel: +49-89-289-18-616
Office Hours: by arrangement



  • Research Associate at Technical University Munich, Institute for Informatics, Chair for Scientific Computing in Computer Science, since 2022
    • Researching perormance algorithms for Molecular Dynamics Simulation.
    • Teaching Molecular Dynamics, Mathematical Modelling, and Simulation.
    • Organiser for Ferienakademie.
  • M.Sc. in Modern Applications in Mathematics, University of Bath, 2021
    • Specialised in computational methods, mathematical modelling, and neural ODEs
  • B.Sc. in Mathematical Sciences, University of Bath, 2020

Research interests

  • Molecular Dynamics Simulations (in general)
  • Multi-Site MD Simulations
  • 3-body MD Simulations
  • Auto-Tuning MD Simulations
  • Geometric Numerical Integration
  • Neural ODEs
  • Keeping my plants alive

Publications, Presentations, and Software Projects


  • Newcome, Samuel James: AutoPas: Optimising Multi-site Molecular Dynamics Simulations with Auto-tuning and Kokkos. European Seminar on Computing, 2022 more…


  • Newcome, Samuel James; Gratl, Fabio Alexander; Neumann, Philipp; Bungartz, Hans-Joachim: Towards the Smarter Tuning of Molecular Dynamics Simulations. SIAM Conference on Computational Science and Engineering (CSE23), SIAM, 2023Amsterdam, The Netherlands more…

Software projects

Thesis Supervision

I usually have one or two student project topics available. Generally I supervise theses on auto-tuning in AutoPas, Multi-Site Molecular Dynamics, and algorithms for 3-body force interactions in Molecular Dynamics. Please send me an email if you are interested, and let me know of any relevant experience you have in the fields of Scientific Computing or High Performance Computing.

Theses advised

  • Hang, Simon: Evaluation of Julia as a Suitable Language for Developing a Molecular Dynamics Simulator with AutoPas as a Backend. Bachelor thesis, 2023 more…
  • Gall, Luis: An Exploration of Different Approaches for Implementing Verlet Lists in AutoPas. Bachelor thesis, 2023 more…
  • Quedzuweit, Robin: Comparison of performance-portable Vectorization Tools for the Lennard-Jones Force Calculation. Bachelor thesis, 2023 more…
  • Hocks, Alex: Exploring Adaptive Resolution Simulation for Large Scale Systems with ls1-Mardyn. Bachelor thesis, 2023 more…
  • Mayr, Maximilian: Integrating Three-Body Interactions for Molecular Dynamics Simulation into SimpleMD. Bachelor thesis, 2023 more…
  • Behrami, Qendrim: Vectorization of the Lennard-Jones Potential for Multi-Site Molecules in AutoPas. Bachelor thesis, 2023 more…
  • Asch, Daniel: Auto-Tuning Verlet List Skin Lengths in AutoPas. Bachelor thesis, 2023 more…
  • Abdurakhmanov, Raul: Algorithmic Optimizations for Three-body Interactions in Molecular Dynamics Simulations. Bachelor thesis, 2023 more…
  • Martin, David: A Comparison of Three-body Algorithms for Molecular Dynamics Simulations. Bachelor thesis, 2022 more…
  • Laumeyer, Leonhard: Can Reinforcement Learning be used to improve the autotuning process within AutoPas? Bachelor thesis, 2022 more…


Summer Semester 2023

  • Exercise Sessions & Exam Organisation: Modelling and Simulation
  • Exercise Sessions & Exam Organisation: Scientific Computing 2

Winter Semester 2022/23

  • Bachelor's Practical: Project Software Engineering - Molecular Dynamics

Summer Semester 2022

  • Exercise Sessions & Exam Organisation: Modelling and Simulation
  • Ferienakademie Course 5