Dr Michael PeachLecturer
First-principles electronic structure theory involves the determination of the chemical and photo-physical properties of molecules or periodic solids using computational methods, from only knowledge of the constituent nuclei, and electrons moving in a Coulombic potential. The major challenge is to compute molecular properties that are directly comparable to experimental observables at least as accurately as they can be measured via experiment. To this end, we try to develop increasingly accurate and efficient computational methods that are widely applicable to problems of chemical interest.
My research is focused on the development of new methods in electronic structure theory, particularly those with application to outstanding problems in theoretical spectroscopy (for instance, I have particular interest in modeling the photo-physical characteristics of luminescent transition metal complexes). Much of this research involves characterising (and subsequently trying to improve) the accuracy of approximations available in density-functional theory, the most widely used of the first-principles techniques. I have collaborative links with colleagues with similar research interests both here in the UK, and in Germany, Norway and Belgium, and with experimentalists in Durham. A more in-depth discussion of my research interests can be found at my website www.peachspapers.com
PhD Supervision Interests
A range of projects are available, centred around the development and application of electronic structure methods (either density functional theory or wavefunction theory based). In particular, projects involving the connection between theory and experiment in understanding and predicting spectra. No funding is currently available, but I welcome applications from self-funded students or from students seeking external funding. Training will be provided in quantum chemistry, computational methods, linux-based OS, and other relevant areas. Potential applicants must have a relevant background in the physical sciences, and be chemically, mathematically and computationally literate.
Theoretical Chemistry involves using the underlying physical laws that describe the interactions between subatomic particles, to describe the emergent behaviour of atoms and molecules (i.e., to describe Chemistry). The fundamental problem we have to overcome is the intractable nature of the equations we have to solve. To this end, we develop increasingly accurate and efficient methods that can provide significant insight into problems of chemical interest. My particular interests are in theoretical spectroscopy; that is, computing spectroscopic observables from first principles calculations.
Selected Publications Show all 27 publications
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
Peach, M.J.G., Tozer, D.J. 4/10/2012 In: Journal of Physical Chemistry A. 116, 39, p. 9783-9789. 7 p.
Excitation energies in density functional theory: An evaluation and a diagnostic test
Peach, M.J.G., Benfield, P., Helgaker, T., Tozer, D.J. 28/01/2008 In: Journal of Chemical Physics. 128, 4, 8 p.
TDDFT diagnostic testing and functional assessment for triazene chromophores
Peach, M.J.G., Le Sueur, C.R., Ruud, K., Guillaume, M., Tozer, D.J. 2009 In: Physical Chemistry Chemical Physics. 11, 22, p. 4465-4470. 6 p.
Influence of triplet instabilities in TDDFT
Peach, M.J.G., Williamson, M.J., Tozer, D.J. 11/2011 In: Journal of Chemical Theory and Computation. 7, 11, p. 3578-3585. 8 p.
Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals
Gledhill, J., Peach, M., Tozer, D.J. 8/10/2013 In: Journal of Chemical Theory and Computation. 9, 10, p. 4414-4420. 7 p.
- Chemical Theory and Computation