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# Peter Haynes

Theory of Condensed Matter,

Cavendish Laboratory,

University of Cambridge,

Madingley Road,

Cambridge CB3 0HE

## Research Interests

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.

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Last modified: Tue Oct 29 14:46:30 2002
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Peter Haynes