Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
University of Liverpool
Department Name: Chemistry
Abstract
Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science.
Organisations
People |
ORCID iD |
Werner Hofer (Principal Investigator) |
Publications
Ayissi S
(2015)
Preferential Adsorption of TiO 2 Nanostructures on Functionalized Single-Walled Carbon Nanotubes: A DFT Study
in The Journal of Physical Chemistry C
Hofer W
(2015)
Solving the dark-matter problem through dynamic interactions
in Frontiers of Physics
Liu L
(2013)
Reversible single spin control of individual magnetic molecule by hydrogen atom adsorption.
in Scientific reports
Liu L
(2015)
Revealing the atomic site-dependent g factor within a single magnetic molecule via the extended Kondo effect.
in Physical review letters
Pan L
(2013)
The origin of half-metallicity in conjugated electron systems--a study on transition-metal-doped graphyne.
in Journal of physics. Condensed matter : an Institute of Physics journal
Poli E
(2015)
Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes
in Materials Research Innovations
Schwarz F
(2015)
Electronic and Vibrational States of Single Tin-Phthalocyanine Molecules in Double Layers on Ag(111)
in The Journal of Physical Chemistry C
Description | This grant and the ensuing allocation of computer time on the UK national supercomputer Hector contributed to training of 1 PDRA (Dr G. Teobaldi, now Senior Lecturer at the University of Liverpool) and one PhD student (Dr Nikolaos Beglitis, now working in the City of London for a finance firm) in state of the art method and procedures for High Performance Computing research. |