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Welcome to the Teale Group webpage. Here you will find information about our research interests and supporting material for taught courses.

Our research is centred around density functional theory (DFT), the most widely used electronic structure method in chemistry. We have a particular interest in the link between ab initio and DFT methods, aiming towards using the high accuracy of the former to directly guide the construction of improved approximations in the latter.

Other research interests include the optimized effective potential method for orbital dependent DFT functionals, the calculation of magnetic response properties, the implementation and development of current-density-functional methods, the description of weak interactions in DFT and conceptual DFT.

See information about our research and publications at ResearcherID, ResearchGate and ORCiD
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News


Aug 21st 2017:
See our talk at 17th International Conference on Density Functional Theory and its Applications, Dalecarlia (Tällberg), Sweden

Aug 15th 2017:
Read our new publication "Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection", S. Reimann, A. Borgoo, E. I. Tellgren, A. M. Teale and T. Helgaker, J. Chem. Theory Comput. ASAP article, doi: 10.1021/acs.jctc.7b00295

July 20th 2017: Read our new publication, "Efficient Calculation of Molecular Integrals over London Atomic Orbitals", T. J. P. Irons, J. Zemen and A. M. Teale, J. Chem. Theory Comput. 13, 2598 (2017)

July 18th 2017:
Congratulations to Dr. James Furness (PhD). Graduating today at the University of Nottingham — The first PhD graduate of the Teale group!

July 11th 2017:
See our talk at the 17th European Seminar in Computational Methods in Quantum Chemistry, Harper-Adams University, Shropshire, England

June 9th 2017: Our QUEST program now has a home on the web: http://quest.codes

Feb 6th 2017:
Read our latest paper in “Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT” Phys. Chem. Chem. Phys.

Oct 10th 2016:
See our talk at the EMN Meeting on Computation and Theory 2016, Las Vegas, NV USA

Sep 5th 2016:
See our talk at the Workshop on Magnetically Induced Currents in Molecules (MAGIC2016), Salerno, Italy

Jul 17th 2016:
See our talk at the ISTCP IX 2016 Conference, July 17-22, 2016, Grand Forks, ND - USA

Apr 20th 2016:
Our latest paper “Exchange-correlation functionals via local interpolation along the adiabatic connection” has been selected as an ACS Editors choice, get it open access from JCTC!

Apr 15th 2016:
New paper: “Exchange-correlation functionals via local interpolation along the adiabatic connection” S. Vuckovic, T. J. P. Irons, A. Savin, A. M. Teale and P. Gori-Giorgi, J. Chem. Theory Comput. ASAP article, doi:10.1021/acs.jctc.6b00177


More news


Recent Publications


"Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection"
S. Reimann, A. Borgoo, E. I. Tellgren, A. M. Teale and T. Helgaker, J. Chem. Theory Comput. ASAP article, doi: 10.1021/acs.jctc.7b00295

"Efficient Calculation of Molecular Integrals over London Atomic Orbitals"
T. J. P. Irons, J. Zemen and A. M. Teale, J. Chem. Theory Comput. 13, 2598 (2017)

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
S. Vuckovic, T. J. P. Irons, L. O. Wagner, A. M. Teale and P. Gori-Giorgi, Phys. Chem. Chem. Phys. 19, 6169 (2017)

Exchange-correlation functionals via local interpolation along the adiabatic connection
S. Vuckovic, T. J. P. Irons, A. Savin, A. M. Teale and P. Gori-Giorgi, J. Chem. Theory Comput. 12, 2598 (2016)

"Electron localisation function in current-density-functional theory"
J. W. Furness, U. Ekstrom, T. Hegaker and A. M. Teale, Mol. Phys. 114, 1415 (2016)

See all publications
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