Peter Wirnsberger

Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK


  • now

    PhD in Computational Chemistry | University of Cambridge

    The goal of my PhD project under the supervision of Daan Frenkel and co-supervision of Christoph Dellago is to reveal the microscopic mechanism behind sonocrystallisation using advanced simulation techniques. My research has involved devising a new integration algorithm for NEMD simulations, implementing it in the open source simulation package LAMMPS and applying it to study the dynamics of polar solvents far from thermal equilibrium. Very recently, we were able to demonstrate the existence of thermally induced monopoles numerically using the software developed during my PhD.

  • 2014

    MSc in Computational Physics | University of Vienna

    This course comprised an excellent theoretical summary, ranging from the foundations of Statistical Mechanics to Chaos Theory, alongside practical training in Monte Carlo (MC) and Molecular Dynamics (MD) simulations. For my Master's project under the joint supervision of Christoph Dellago and Daan Frenkel, I performed non-equilibrium Molecular Dynamics (NEMD) simulations using the software package LAMMPS to study an interesting non-equilibrium phenomenon called the 'thermo-polarisation effect'.

  • 2012

    MPhil in Scientific Computing | University of Cambridge

    The course provided me with a thorough training in C++, High Performance Computing (OpenMP, MPI and CUDA) and numerical solutions to differential equations. For my dissertation, I implemented the C++ CFD code Impec2D to investigate the grid orientation dependence of finite-volume and elliptic solvers commonly employed in reservoir simulations. The project was supervised by Nikos Nikiforakis and Franck Monmont.

  • 2011

    BSc in Physics | University of Vienna

    The 3-year undergraduate programme was an excellent training in maths, physics, mathematical modelling and scientific computing. My Bachelor's thesis was concerned with modelling atmospheric flows in Cartesian and spherical geometry.

  • 2008

    Social work | Red Cross

    As an alternative to the compulsory military service, I worked for the Red Cross for a period of 9 months and became a paramedic.

  • 2007

    Secondary school | software engineering

    The 5-year long technical high school HTL Villach provided me with a solid background in software engineering, in particular C/C++ and Java, algorithms, data structures and data bases (SQL, PL/SQL).

  • 1988

    Born in Austria


University of Cambridge/Vienna
Supervising undergraduate students | Teaching
Statistical Mechanics, Computer simulation methods in chemistry and physics, Scientific Computing, Introduction to Mathematics for Physicists
University of Cambridge
Computational Chemistry | Intern
During my Master's project, I worked for 6 months in the group of Daan Frenkel to study thermally induced ordering phenomena in polar liquids.
University of Cambridge
High Performance Computing | Training
This 2-week course covered basic HPC tools for profiling and optimisation, parallel architectures as well as OpenMP and MPI.
University of Cambridge
Scientific Computing | Summer intern
In the lab of Nikos Nikiforakis, I used an adaptive mesh refinement CFD code to perform computer simulations of advection in the 'Cubed Sphere' geometry.
University of Vienna
Computational Physics | Summer intern
Under the supervision of Christoph Dellago, I investigated dipole moment correlations of one-dimensional water chains confined inside carbon nanotubes.
Infineon Tech., Villach
Production and Manufacturing | Work
During my 3-month position, I operated a scanning electron microscope for visual detection of manufacturing defects in silicon wavers.
German Bank, Eschborn
Web programming | Summer intern
I helped to adapt the internal German Bank search engine to Blackberries and other mobile devices using HTML and Java Server Pages.

Open source contributions

Additional functionalities to the Large-scale Atomic/Molecular Massively Parallel Simulator for my PhD research (C++).
A Computational Fluid Dynamics code for my MPhil research written in C++. The parallalised software uses the HYPRE multigrid solver, LAPACK, BLAS, and Boost libraries.


Numerical evidence for thermally induced monopoles
P. Wirnsberger, D. Fijan, R. A. Lightwood, A. Šarić, C. Dellago, and D. Frenkel, Proc Natl Acad Sci USA. doi
Non-equilibrium simulations of thermally induced electric fields in water
P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, and D. Frenkel, Journal of Chemical Physics, 144(22). doi
An enhanced version of the heat exchange algorithm with excellent energy conservation properties
P. Wirnsberger, D. Frenkel, and C. Dellago, Journal of Chemical Physics, 143(2). doi
High-order simulations of foam-enhanced oil recovery
J. M. Van der Meer, D. E. A. Van Odyck, P. Wirnsberger, and J. D. Jansen, ECMOR XIV: Conference Proceedings. link

Awards and fellowships

ESI Junior Research Fellowship
This fellowship awarded by the Austrian Erwin Schrödinger Institute (ESI) supports my research on thermally induced monopoles.
Honorary Award of the Austrian Federal Ministry of Science, Research and Economy
This prestigious price was awarded to me by the Austrian Minister of Science, Research and Economy to honour my outstanding performance while studying at the University of Vienna.
Member of the Dean's List
This faculty internal price was awarded to me to honour my performance as a student at the Faculty of Physics, University of Vienna.
Doctoral Fellowship of the Austrian Academy of Sciences
The DOC Fellowship provides full funding for my PhD research.
Excellence Grant of the Federation of Austrian Industry Carinthia
This grant supported my ERASMUS internship in Cambridge.
Schlumberger Departmental Award
Schlumberger Cambridge Research kindly provided full funding for my MPhil course.

Computing skills

C / C++
Linux / Bash


peter.wirnsberger at mailbox.org