I moved to Imperial College London in June 2007. You should automatically be forwarded to my new web page in 5 seconds, if not then click here.
Theory of Condensed Matter,
University of Cambridge,
Cambridge CB3 0HE
The accurate modelling of atomistic processes requires the solution of the
equations of quantum mechanics. However, for systems of many interacting
particles, these equations are far too difficult to solve, even using the
most powerful supercomputers. The approach of density-functional theory
(DFT) allows the properties of the ground-state of a system to be
calculated within a set of well-controlled approximations. It is therefore
possible to perform quantum-mechanical computer simulations from
first principles or ab initio i.e. making no a priori
assumptions about the behaviour of the system being studied.
Traditional DFT calculations require a computational effort which scales
asymptotically as the cube of the system-size, as a result of the
description of the system in terms of a set of extended wave functions.
Reformulating DFT in terms of the single-particle density-matrix in principle
allows calculations to be performed with a computational effort which
scales only linearly with system-size. I am currently working on the
implementation of such a method.
For more information, see my Ph.D. thesis.
A workshop on Local orbitals and linear-scaling ab initio calculations was held in September 2001.
For more information about electronic structure, see the ElectronicStructure.org website.
[ Publications | Talks ]
[ Links | Photo Album | CV | Web Search ]
Last modified: Tue Oct 29 14:46:30 2002