EPSRC Reference: 
GR/L08373/01 
Title: 
IMPROVED METHODS FOR AB INITIO SIMULATION 
Principal Investigator: 
Alavi, Professor A 
Other Investigators: 

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Department: 
Applied Maths & Theoretical Physics 
Organisation: 
Queen's University of Belfast 
Scheme: 
Standard Research (PreFEC) 
Starts: 
29 October 1997 
Ends: 
28 October 2000 
Value (£): 
91,089

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Summary on Grant Application Form 
We have a very competitive first principles method of simulation on the atomic scale which works without wave functions and includes the free energy of the electrons. Now we propose techniques for calculating the total free energy of condensed systems. The first application will be to study the high pressure demixing of hydrogen and helium, which is of interest to the planetary physics community in particular. This will be achieved by a method involving transmutation of the atom types. A second kind of free energy calculation will be applied to vacancies in a metal (Nb in the first instance). Most finite temperature properties such as this, even for the simplest systems in materials science and condensed matter physics and chemistry. In parallel to these calculations we shall refine our method of free energy calculation so that the computation time scales linearly with system volume for large systems (rather than the present cubic scaling. Finally we propose a pilot study to evaluate the use of wavelets as a basis for representing our electronic density matrix, which also has the potential to reduce computation times by an order of magnitude.

Key Findings 
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Potential use in nonacademic contexts 
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Organisation Website: 
http://www.qub.ac.uk 