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

Mar 29th 2016:
Invited Talk accepted, catch us at the Workshop on Magnetically Induced Currents in Molecules (MAGIC2016), Salerno, Italy, September 5th - 9th 2016

Mar 15th 2016:
Invited Talk accepted , catch us at the EMN Meeting on Computation and Theory 2016, Las Vegas, NV USA, October 10th - 14th 2016

Feb 23rd 2016:
Invited Talk accepted, catch us at the ISTCP IX 2016 Conference, July 17-22, 2016, Grand Forks, ND - USA

Jan 13th 2016: New paper: "Electron localisation function in current-density-functional theory" J. W. Furness, U. Ekstrom, T. Helgaker and A. M. Teale, Mol. Phys. 114, 1415 (2016)

Jan 11th 2016:
Welcome to Jan Zemen, joining the group as a Postdoctoral Researcher to work on current density-functional theory for the study of molecules in strong magnetic fields.

Dec 1st 2015:
Our EPSRC funded project "Bridging the gap between accurate ab initio many-body theory and simple density-functionals" commences.

Oct 1st 2015:
New Paper: "Fractional Electron Loss in Approximate DFT and Hartree−Fock Theory" M. J. G. Peach, A. M. Teale, T. Helgaker and D. J. Tozer, J. Chem. Theory Comput. 11, 5262 (2015)

Oct 1st 2015:
Michael Withnall and Sam Gaughan join the group for 4th year Masters projects and Tom Irons begins takes up a PhD.

Sep 4th 2015:
Congratulations to Sarah Reimann on winning the poster prize at DFT2015 in Debrecen for a poster based on the paper “The importance of current contributions to shielding constants in density-functional theory

Sep 2nd 2015:
Our paper “Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection” has been accepted for publication in The Journal of the Chinese Chemical Society

Aug 4th 2015: Our paper “Current Density-Functional Theory using meta-Generalized Gradient Exchange-Correlation Functionals” has been published in The Journal of Chemical Theory and Computation

Jun 19th 2015: Our paper “The importance of current contributions to shielding constants in density-functional theory” has been published in Physical Chemistry Chemical Physics

Mar 30th 2015: Our paper “Calculating excitation energies by extrapolation along adiabatic connections” has been published in Physical Review A

Mar 27th 2015: Our paper “Molecular Properties in the Tamm-Dancoff approximation: Indirect nuclear spin-spin coupling constants” has been published in a special issue of Molecular Physics in memory of Prof. N. C. Handy FRS

Feb 18th 2015: Our paper “Excited states from range-separated density-functional perturbation theory” has been published in a special issue of Molecular Physics in memory of Prof. N. C. Handy FRS

Oct 1st 2014: Joseph Thickpenny-Ryan, Matthew Ryley
and Imran Shafi join the group for Master's project work. Tom Irons joins the group for an MSci (Research).

Sep 22nd 2014:
Our paper New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulationshas been published in RSC Advances

Jul 24th 2014: The paper "The Dalton quantum chemistry program system" has been published in Wiley Interdisciplinary Reviews (WIREs)

Jul 14th 2014: Our paper Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential methodhas been published in the Journal of Chemical Physics

Mar 21st 2014: Our paper "Revisiting the density scaling of the non-interacting kinetic energy" has been published in Physical Chemistry Chemical Physics

March 11th 2014:
Our paper "Differentiable but exact formulation of density-functional theory"", has been published in The Journal of Chemical Physics

Jan 15th 2014:
Our paper "Non-perturbative calculation of molecular magnetic properties within current-density-functional theory", has been published in The Journal of Chemical Physics

Jan 9th 2014:
Our paper "Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach", has been published in Physical Chemistry Chemical Physics

Nov 11th 2013:
The DALTON2013 suite of programmes is officially released: http://www.daltonprogram.org Thanks to the release team for all their hard work!

Nov 4th 2013:
Our paper "A density difference based analysis of orbital-dependent exchange-correlation functionals" has been published online in Molecular Physics

Oct 7th 2013:
Our paper "Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory" has been published in Journal of Chemical Physics

Oct 1st 2013: Chi Cheng
and Joachim Verbeke join the group for Master's project work, James Furness returns to start a PhD

Aug 28th 2013:
Our paper "Communication: Analytic gradients in the random-phase approximation" has been published in Journal of Chemical Physics

July 15th 2013: James Furness
graduates with a first class hours degree and is awarded the King Memorial Medal and Prize for outstanding work in his final year Physical Chemistry research project. Congratulations!

July 1st 2013:
Matt Ryley joins the group for a summer studentship funded by the Royal Society

July 1st 2013:
Our paper "Analysis of double-hybrid density functionals along the adiabatic connection" has been published in Molecular Physics

July 1st 2013:
A special issue of Molecular Physics to mark the occasion of Prof. Trygve Helgaker's 60th Birthday is out now. Guest Editors: Kenneth Ruud and Andy Teale

June 26th 2013: Presentation given at the School of Chemistry Research Showcase, University of Nottingham

June 17th 2013: Presentation given at Frontiers in Electron Correlation, Telluride, Colorado USA

June 10th 2013: Presentation given at Very Accurate and Large Calculations, Fevik, Norway

Apr 28th 2013: Our paper "High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems" has been published in Journal of Chemical Physics

Apr 3rd 2013: Our new compute cluster Hartree is now installed and in service at the Kings Meadow Data Centre!

Jan 14th 2013: Our paper "Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations" has been published in Journal of Chemical Physics

Dec 14th 2012:
Our paper "Choice of basic variables in current-density-functional theory" has been published in Phys. Rev. A

Oct 1st 2012:
We have been awarded an equipment grant from the Royal Society, which will be used to establish a compute cluster dedicated to method development in the group

Aug 20-24th 2012
: Collaborative visit to University of Southern Denmark, Odense with to work with Stefan Knecht

Apr 2nd 2012
: Presentation given at Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium

Feb 6th 2012: Seminar at the University of Bristol

Jan 19th 2012
: Seminar at the University de Strasbourg and collaborative visit with the group of E Fromager

Jan 21st 2012
: Our paper “Effective homogeneity of the exchange--correlation and non-interacting kinetic energy functionals” has been published in the Journal of Chemical Physics

Jan 1st 2012: I was appointed as a Royal Society University Research Fellow in the 2011 round and I am now based at the School of Chemistry, University of Nottingham, UK. I also hold an adjunct associate Professor position at the CTCC in the Chemistry Department, University of Oslo

Sep 2011: Our recent paper “Comparing ab initio Density-Functional and Wave Function Theories: The Impact of Correlation on the Electronic Density and the Role of the Correlation Potential”, I. Grabowski, A. M. Teale, S. Śmiga, and R. Bartlett, J. Chem. Phys. 135, 114111 (2011). Reached No. 7 in the most downloaded articles in Journal of Chemical Physics for September.
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