Details of Grant 

EPSRC Reference:	EP/M029131/1
Title:	Bridging the gap between accurate ab initio many-body theory and simple density-functionals
Principal Investigator:	Teale, Dr A
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Sch of Chemistry
Organisation:	University of Nottingham
Scheme:	First Grant - Revised 2009
Starts:	01 December 2015	Ends:	31 March 2017	Value (£):	99,588
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:	Panel Date Panel Name Outcome 22 Jul 2015 EPSRC Physical Sciences Chemistry - July 2015 Announced
Summary on Grant Application Form
Density-functional theory is at the forefront of today's quantum mechanical approaches for the description of the molecules and materials that are the building blocks for a diverse range of technologies. The key to the predictive power and accuracy of the approach is the treatment of the quantum mechanical exchange and correlation interactions of the electrons. Present-day approximations for these contributions are limited to a narrow comfort zone of applicability - the work in this proposal will develop new approximations to significantly expand the range of viable applications. Methods to describe the exchange and correlation contributions to the energy are often relatively simple models based on the electronic density distribution and its gradient. Higher accuracy can be obtained using first-principles techniques based on the many-electron wave function. In this work we construct a common framework for the comparison of these expensive high accuracy approaches with simple density-functional approximations. This framework gives new insight into the development of new simple models - in particular the higher derivatives of the density are highlighted as a key variables for the description of electronic correlation. Functionals based on this quantity will be developed in this work, opening the way to more accurate and robust correlation treatments - removing error cancellations that plague present-day approximations.
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Organisation Website:	http://www.nottingham.ac.uk