People A-Z

Research Interests

I study fundamental principles underpinning algorithms for dynamical simulation and statistical calculation. Some of my 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. Most recently I have been working increasingly on sampling methods for general statistical calculation and neural network training.

I am always looking for research students who wish to work on projects involving numerical methods, statistical learning computation 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.

Research Groups

• Applied and Computational Mathematics

Current and Recent PhD Students

Current: Tiffany Vlaar Previous: Anton Martinsson, Matthias Sachs, Xiaocheng Shang, Charles Matthews, Emad Noorizadeh, Giacomo Mazzi, Chris Sweet, Stephen Bond, Eric Barth

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. Much of my work has focussed on fundamental principles for molecular dynamics simulation, one of the most important tools used in chemistry, physics, engineering and biology. In recent years, I am working more on statistical problems, including machine learning and neural networks. For more details of my current work, visit my personal website .

Education Background

PhD Illinois 1988 MS Illinois 1986 BS Purdue 1983

Previous Employment

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