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David Tew

Dr David Tew

Dr David Tew

Research Fellow

Interests and expertise (Subject groups)

Grants awarded

Condensed Phase Quantum Dynamics

Scheme: University Research Fellowship

Organisation: University of Bristol

Dates: Oct 2014-Sep 2017

Value: £319,464.50

Summary: The field of theoretical chemistry has developed to the point where it is now often possible to use computers to accurately predict the outcome of chemical experiments. Increasingly, computation is used as a powerful and independent probe for investigating chemical phenomena, and is an excellent complement to experimental work since calculations can in many cases provide details that are otherwise inaccessible. Much effort is therefore spent on developing the theory to push the boundaries of accuracy and efficiency so that reliable predictions can be made for a wider range of chemical problems. In general, the largest contribution and the one most important to get right, comes from changes in the energy of the electrons in the molecule. One focus of my research concerns finding the best ways to encode the quantum physics of electron-electron interactions in computer algorithms so that electronic energies can be computed more accurately and efficiently than previously possible. A second focus of my research is to develop theoretical and computational approaches that simulate the quantum dynamics of molecular species at the atomic level, so that complex reactive chemical processes can b e reliably studied with the power of modern computers.

Computational tools for quantum molecular dynamics

Scheme: University Research Fellowship

Organisation: University of Bristol

Dates: Nov 2009-Sep 2014

Value: £507,015.42

Summary: The field of theoretical chemistry has developed to the point where it is now often possible to use computers to accurately predict the outcome of chemical experiments. Increasingly, computation is used as a powerful and independent probe for investigating chemical phenomena, and is an excellent complement to experimental work since calculations can in many cases provide details that are otherwise inaccessible. Much effort is therefore spent on developing the theory to push the boundaries of accuracy and efficiency so that reliable predictions can be made for a wider range of chemical problems. In general, the largest contribution and the one most important to get right, comes from changes in the energy of the electrons in the molecule. My research has been concerned with finding ways to exploit the known physics for the way in which electrons behave when they come close together. By designing methods that include these constraints explicitly, electronic energies can be computed accurately with much less effort than was previously possible.

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