School of Mathematics

Benedict Leimkuhler

The University of Edinburgh The School of Mathematics Room: 6322 James Clerk Maxwell Building, The King's Buildings, Peter Guthrie Tait Road Edinburgh EH9 3FD Scotland
Tel: Work 0131 650 4882


Research Interests

I study fundamental principles underpinning algorithms for dynamical simulation. My recent work has included: accelerated sampling of molecular dynamics; extended variable (e.g. Andersen/Nose) molecular dynamics; geometric integrators for physical and chemical applications, including Coulombic N-body dynamics with close encounters, constrained dynamics, rigid body systems; hard-sphere billiards; time/coordinate transformations for adaptive geometric integration; multiple time-scale integration methods based on averaging; applications of molecular algorithms in materials simulation and bio-molecular modelling.

I am always looking for research students who wish to work on projects involving numerical methods, dynamical systems and the application of mathematics to science and engineering. At the beginning it is not essential to have a specialised preparation, but it is crucial that any student I work with be strongly motivated to explore ideas from both theoretical and practical perspectives. By combining theoretical insight with an understanding of practical aspects, my previous PhD students have done well at securing academic positions.

Research Groups

Current and Recent PhD Students

Current: Emad Noorizadeh • Giacomo Mazzi Previous Chris Sweet (Notre Dame) • Stephen Bond (Illinois) • Eric Barth (Kalamazoo)

Recent Conference and Workshop Involvement

Invited Speaker: Molecular Simulations, IMA, Minneapolis, 2009 • Numerics in Dynamical Systems (Helsinki) 2009 • Mathematical Challenges of Molecular Dynamics Warwick, 2008 • Perspectives in Numerical Analysis (Helsinki) 2008 • Numerical Modelling of Complex Dynamical Systems Lorenz Center, 2008 • Oberwolfach Mtg on Atomistic Simulation 2008 • ANZIAM, Sydney , 2008 • BANFF Meeting on Free Energy, 2008 Co- Organizer: Capstone Conference on Scientific Computing, Warwick, 2009 • Molecular Dynamics, Warwick, 2009 • Tutorial on Molecular Simulation , IMA Minneapolis, 2009 • Molecular Dynamics, Thermostats and Convergence to Equilibrium, ICMS 2008 • NSF IMA (Minneapolis) summer programme 2007:Quantum and Classical Approaches in Molecular Simulation Founder & Co-Organizer, Algorithms for Macromolecular Modelling I-IV 1994-2004 Isaac Newton Institute programme on Highly Oscillatory Problems 2007

Biographical Statement

I grew up in the American heartland and taught for ten years at the University of Kansas. Since 2000 I have been living in the UK (first at Leicester and more recently at the University of Edinburgh). My work is at the interface of numerical analysis and dynamical systems with a strong emphasis on applications. In recent years I have been working to establish fundamental principles for molecular dynamics simulation, one of the most important tools used in chemistry, physics, engineering and biology.

Professional Activities

Director, Numerical Algorithms and Intelligent Software Centre Deputy Director, Maxwell Institute, since 2007 Editorial Board: Nonlinearity, since 2008 Editorial Board: IMA Journal on Numerical Analysis, since 2007 Editorial Board: SIAM J. on Scientific Computing 2002-2007 EPSRC College since 2003 ICMS Board & Programme Committee

Education Background

PhD Illinois 1988 MS Illinois 1986 BS Purdue 1983

Previous Employment

University of Leicester, 1999-2006 University of Kansas, 1990-1999