News

Catch our latest work on the efficient structural optimization in strong magnetic fields in Journal of Chemical Theory and Computation. The paper is available open-access here.

Catch our latest work on real-time time-dependent current-density-functional theory in the Journal of Chemical Theory and Computation. Read the paper open-access here.

Catch our latest work on robust optimization methods in orbital-free density-functional theory. The paper is published in the Journal of Physical Chemistry A. Read it here.

Catch our latest paper on structural and electronic studies of substituted m-terphenyl lithium complexes with the Kays group in the School of Chemistry, University of Nottingham. The paper is available open-access. Read it here.

The Faraday Discussion volume documenting our recent meeting New Horizons in Density-Functional Theory is out now! You can read the volume online at here. Thanks to all of the contributors and participants that made this meeting possible!

The Faraday Discussion meeting New Horizons in Density-Functional Theory took place September 2nd-4th 2020. The meeting attracted over 200 registered participants in an online format due to the Covid-19 pandemic. The meeting was supported by the Royal Society of Chemistry and contributions will appear in a dedicated volume of Faraday Discussions in the coming months.

Andy is visiting the Hylleraas Centre for Quantum Molecular Sciences at the University of Oslo, March 9th – 13th 2020.

Catch our latest publication in Journal of Physical Chemistry A, which proposes an approach for analysing induced current densities in 3D molecular systems. Read the paper here.

Andy will be visiting the Hylleraas Centre for Quantum Molecular Sciences at the University of Oslo from November 18th-22nd for a wrap up meeting for the project Molecules in Extreme Environments, which was hosted at the Centre for Advanced Study, Norwegian Academy of Science and Letters, in the 2017-18 academic year.

The Theoretical Chemistry Group Graduate Meeting is taking place at the School of Chemistry, University of Nottingham on July 31st. Prof. Kieron Burke, University of California, Irvine will give a Plenary Lecture and final year postgraduates from across the UK will present their PhD work. The Coulson prize will be awarded for the best presentation. … Continue reading RSC Theoretical Chemistry Group Graduate Meeting

Welcome to Meilani Wibowo, who joins the group as a postdoctoral researcher on the ERC funded topDFT project.

Catch our talk on current-density functional theory for molecules and cluster at the 18th International Conference on Density-Functional Theory and its Applications: DFT2019, 22nd – 29th July 2019.

Andy will be visiting the Department of Chemistry, University of Oslo, Norway, 22nd-29th July 2019.

Catch our Talk on orbital-free density-functional theory at Current Topics in Theoretical Chemistry, Universidad San Francisco de Quito, Cumbayá, Quito, Ecuador, July 1st-5th, 2019.

Catch our latest paper on GW theory in strong magnetic fields in Journal of Chemical Physics. Read the paper here.

Welcome to Dr. Slavko Radenković from the Faculty of ScienceUniversity of Kragujevac, Serbia. Slavko will be visiting the group from 18th – 22nd April 2019.

Congratulations to Tom Irons who successfully defended his PhD thesis on Feb 1st 2019.

Welcome to Grégoire David who joins the group as a postdoctoral researcher on the ERC funded topDFT project.

Andy will be visiting the Department of Chemistry at the University of Oslo, Norway, 19th-23rd November 2018.

Catch our presentation ‘MAgnetically Induced Currents in Strong Magnetic Fields’ at the 3rd workshop on MAGnetically Induced Currents in molecules, Kragujevac, Serbia, 23 – 28 September 2018.

Welcome to Benjamin Speake who joins the group as a PhD researcher on a 4 year studentship from September 2018. Ben’s work is supported by a grant from the Royal Society to develop new methods in density-functional theory for molecules and materials in strong magnetic fields.

See our latest work on accelerating the evaluation of properties in density-functional theory in the International Journal of Quantum Chemistry. Read the paper here.

Andy will be visiting the Department of Chemistry August 3rd-10th 2018.

Catch our latest work on the Kohn-Sham energy decomposition in the presence of magnetic fields in Molecular Physics. Read the paper here.

Catch our presentation at the Young CAS Workshop organised by Dr. Andre Laestadius 9-13th July 2018. Read more here.

Catch our conference talk ‘Climbing Jacobs Ladder Under Extreme Conditions’ at the Atoms, Molecules and Materials in Extreme Environments meeting at the Norwegian Academy of Science and Letters, 4th -6th June 2018.

Prof. Gustavo Scuseria will be visiting the School of Chemistry, University of Nottingham to deliver the Royal Society of Chemistry S F Boys – A Rahman Award Lecture, which wasAwarded for his pivotal contributions to the development and application of novel electronic structure methods The lecture takes place at 15:00, Pope C13, 23rd April 2018

Prof. Saiful Islam will be visiting the School of Chemistry, University of Nottingham to deliver a Royal Society of Chemistry award lecture, which was Awarded for his contributions to the fundamental understanding of new solid-state materials for perovskite solar cells and electrocatalysts through the application of computational methods The lecture takes place at 15:00, B13 … Continue reading RSC Peter Day Award – Prof. Saiful Islam

Catch our conference presentation on the latest developments in current-density-functional theory at the workshop Mathematical Methods in Quantum Chemistry, Oberwolfach, Germany 18th to 24th March 2018.

Catch our latest paper in Molecular Physics on how to calculate excitation energies via perturbation theory along a range-separated adiabatic connection in density-functional theory. Read the paper here.

Catch our latest work in Journal of Chemical Physics on density-functional theory approaches to treat molecules in uniform magnetic fields. Read the paper here.

Andy will be visiting the Centre for Advanced Study at the Norwegian Academy of Science and Letters, Oslo, as a fellow on the project Molecules in Extreme Environments awarded to Prof. Trygve Helgaker from January 4th – April 30th 2018. He will join Dr. Maria Dimitrova (Finland), Prof. Jurgen Gauss (Germany), Prof. Willem Klopper (Germany), … Continue reading Molecules in Extreme Environments – CAS Oslo, Visit 2

A grant of 84K GBP has been awarded to support a 4 year PhD studentship in the group. This project will explore Next Generation methods for molecules and materials in density-functional theory and is supported by the Royal Society.

We have secured a Consolidator Grant from the European Research Council (ERC) on the development of a topological approach to density-functional theory. This prestigious grant provides ~2M Euros of funding over 5 years to support a team of postgraduate and postdoctoral researchers. The project begins May 2018 and we will be recruiting shortly!

Catch our latest article in the Journal of Chemical Physics. We highlight the relationship between the Lieb variation principle and a the recently proposed Gidopoulous-Davidson variation principle. Read the paper here.

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

Andy will be visiting the Centre for Advanced Study at the Norwegian Academy of Science and Letters, Oslo, as a fellow on the project Molecules in Extreme Environments awarded to Prof. Trygve Helgaker from August 15th – September 30th 2017. He will join Dr. Maria Dimitrova (Finland), Prof. Jurgen Gauss (Germany), Prof. Willem Klopper (Germany), … Continue reading Molecules in Extreme Environments – CAS Oslo

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

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)

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

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

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.

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

See our talk at the Workshop on Magnetically Induced Currents in Molecules (MAGIC2016), Salerno, Italy

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

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!

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

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

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

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

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)

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.

Our EPSRC funded project “Bridging the gap between accurate ab initio many-body theory and simple density-functionals” commences.

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)

Michael Withnall and Sam Gaughan join the group for 4th year Masters projects and Tom Irons returns to take up a PhD.

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”

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

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

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

Our paper “Calculating excitation energies by extrapolation along adiabatic connections” has been published in Physical Review A

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

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

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).

Our paper “New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations” has been published in RSC Advances

The paper “The Dalton quantum chemistry program system” has been published in Wiley Interdisciplinary Reviews (WIREs)

Our paper “Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method” has been published in the Journal of Chemical Physics

Our paper “Revisiting the density scaling of the non-interacting kinetic energy” has been published in Physical Chemistry Chemical Physics

Our paper “Differentiable but exact formulation of density-functional theory”“, has been published in The Journal of Chemical Physics

Our paper “Non-perturbative calculation of molecular magnetic properties within current-density-functional theory“, has been published in The Journal of Chemical Physics

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

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

Our paper “A density difference based analysis of orbital-dependent exchange-correlation functionals” has been published online in Molecular Physics

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

Chi Cheng and Joachim Verbeke join the group for Master’s project work, James Furness returns to start a PhD

Our paper “Communication: Analytic gradients in the random-phase approximation” has been published in Journal of Chemical Physics

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!

Matt Ryley joins the group for a summer studentship funded by the Royal Society

Our paper “Analysis of double-hybrid density functionals along the adiabatic connection” has been published in Molecular Physics

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

Presentation given at the School of Chemistry Research Showcase, University of Nottingham

Presentation given at Frontiers in Electron Correlation, Telluride, Colorado USA

Presentation given at Very Accurate and Large Calculations, Fevik, Norway

Ourpaper “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

Our new compute cluster Hartree is now installed and in service at the Kings Meadow Data Centre!

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

Our paper “Choice of basic variables in current-density-functional theory” has been published in Phys. Rev. A

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

Collaborative visit to University of Southern Denmark, Odense with to work with Stefan Knecht

Presentation given at Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium

Seminar at the University of Bristol

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

Seminar at the University de Strasbourg and collaborative visit with the group of E Fromager.

Andy was appointed as a Royal Society University Research Fellow in the 2011 round and is now based at the School of Chemistry, University of Nottingham, UK. He also holds an adjunct associate Professor position at the CTCC in the Chemistry Department, University of Oslo

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 … Continue reading Article in top 10 most downloaded in JCP