New Publication on Optimizing Molecular Geometries in Strong Magnetic Fields
April 13, 2021
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.
New Publication on Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods
April 13, 2021
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.
New Publication on Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method
January 14, 2021
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.
New Publication on Structural and electronic studies of substituted m-terphenyl lithium complexes
January 14, 2021
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.
New Horizons in Density-Functional Theory, Faraday Discussion Volume 224 Out Now!
December 1, 2020
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!
New Horizons in Density Functional Theory, a Faraday Discussion Meeting
September 2, 2020
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.
Collaborative Visit, Hylleraas Centre, University of Oslo
March 9, 2020
Andy is visiting the Hylleraas Centre for Quantum Molecular Sciences at the University of Oslo, March 9th – 13th 2020.
New Publication on Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
February 20, 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.
Molecules in Extreme Environments Wrap-up Meeting
November 18, 2019
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.
RSC Theoretical Chemistry Group Graduate Meeting
July 31, 2019
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 Meilani Wibowo!
July 22, 2019
Welcome to Meilani Wibowo, who joins the group as a postdoctoral researcher on the ERC funded topDFT project.
Conference Talk @ DFT2019, Alicante, Spain
July 22, 2019
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.
Collaborative Visit, University of Oslo, Norway
July 22, 2019
Andy will be visiting the Department of Chemistry, University of Oslo, Norway, 22nd-29th July 2019.
Conference Talk @ Current Topics in Theoretical Chemistry, Universidad San Francisco de Quito
July 1, 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.
New Publication on GW quasiparticle energies of atoms in strong magnetic fields
June 7, 2019
Catch our latest paper on GW theory in strong magnetic fields in Journal of Chemical Physics. Read the paper here.
Collaborative Visit – Dr. Slavko Radenković
April 18, 2019
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 Dr. Tom Irons PhD!
February 1, 2019
Congratulations to Tom Irons who successfully defended his PhD thesis on Feb 1st 2019.
Welcome Grégoire David
January 7, 2019
Welcome to Grégoire David who joins the group as a postdoctoral researcher on the ERC funded topDFT project.
Collaborative Visit, University of Oslo, Norway
November 19, 2018
Andy will be visiting the Department of Chemistry at the University of Oslo, Norway, 19th-23rd November 2018.
Conference Talk @ MAGIC2018, Serbia
September 23, 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 Benjamin Speake
September 1, 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.
New Publication on Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method
August 15, 2018
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.
Collaborative Visit @ University of Oslo
August 3, 2018
Andy will be visiting the Department of Chemistry August 3rd-10th 2018.
New Publication on the Kohn-Sham energy decomposition for molecules in a magnetic field
July 18, 2018
Catch our latest work on the Kohn-Sham energy decomposition in the presence of magnetic fields in Molecular Physics. Read the paper here.
Conference Talk @ Do Electron Current Densities Determine All There Is to Know? Young CAS, Oslo, Norway
July 9, 2018
Catch our presentation at the Young CAS Workshop organised by Dr. Andre Laestadius 9-13th July 2018. Read more here.
Conference Talk @ Atoms, Molecules and Materials in Extreme Environments, CAS Oslo
June 4, 2018
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.
RSC S F Boys – A Rahman Award Lecture, Prof. Gustavo Scuseria
April 23, 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
RSC Peter Day Award – Prof. Saiful Islam
April 18, 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
Conference Talk @ Mathematical Methods in Quantum Chemistry, Oberwolfach, Germany
March 18, 2018
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.
New Publication on Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection
January 15, 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.
New Publication on Uniform magnetic fields in density-functional theory
January 14, 2018
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.
Molecules in Extreme Environments – CAS Oslo, Visit 2
January 4, 2018
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
Grant Success! Royal Society, Research Fellows Enhancement Award
December 8, 2017
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.
Grant Success! ERC Consolidator Grant topDFT
December 2, 2017
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!
New Publication on Connections Between Variation Principles in Density-Functional Theory
October 7, 2017
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.
Conference Talk @ 17th International Conference on Density Functional Theory and its Applications, Dalecarlia (Tällberg), Sweden
August 21, 2017
See our talk at 17th International Conference on Density Functional Theory and its Applications, Dalecarlia (Tällberg), Sweden
Molecules in Extreme Environments – CAS Oslo
August 15, 2017
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
New Publication on the Adiabatic Connection in a Magnetic Field
August 15, 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
New Publication on the Efficient Calculation of Molecular Integrals over London Atomic Orbitals
July 20, 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)
Congratulations James Furness PhD!
July 18, 2017
Congratulations to Dr. James Furness (PhD). Graduating today at the University of Nottingham — The first PhD graduate of the Teale group!
Conference Talk @ 17th European Seminar in Computational Methods in Quantum Chemistry, Harper-Adams University, Shropshire, England
July 11, 2017
See our talk at the 17th European Seminar in Computational Methods in Quantum Chemistry, Harper-Adams University, Shropshire, England
New Publication on Interpolated Energy Densities and Correlation Indicators
February 6, 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.
Conference Talk @ EMN 2016, Las Vegas, Nevada, USA
October 10, 2016
See our talk at the EMN Meeting on Computation and Theory 2016, Las Vegas, NV USA
Conference Talk @ MAGIC2016, Salerno, Italy
September 5, 2016
See our talk at the Workshop on Magnetically Induced Currents in Molecules (MAGIC2016), Salerno, Italy
Conference Talk @ ISTCP IX 2016
July 17, 2016
See our talk at the ISTCP IX 2016 Conference, July 17-22, 2016, Grand Forks, ND – USA
Our paper on Exchange-correlation functionals via local interpolation along the adiabatic connection has been selected as an ACS Editors Choice
April 20, 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!
New Publication on Exchange-Correlation Functionals via Local Interpolation on the Adiabatic Connection
April 15, 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
Conference Talk @ MAGIC2016, Salerno, Italy
March 29, 2016
Invited Talk accepted, catch us at the Workshop on Magnetically Induced Currents in Molecules (MAGIC2016), Salerno, Italy, September 5th – 9th 2016
Conference Talk @ EMN 2016, Las Vegas USA
March 15, 2016
Invited Talk accepted , catch us at the EMN Meeting on Computation and Theory 2016, Las Vegas, NV USA, October 10th – 14th 2016
Conference Talk @ ISTCP IX 2016
February 23, 2016
Invited Talk accepted, catch us at the ISTCP IX 2016 Conference, July 17-22, 2016, Grand Forks, ND – USA
New Publication on Electron Localisation in CDFT
January 13, 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)
Welcome Jan Zemen!
January 11, 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.
Grant Success! EPSRC funded project Bridging the gap between accurate ab initio many-body theory and simple density-functionals
December 1, 2015
Our EPSRC funded project “Bridging the gap between accurate ab initio many-body theory and simple density-functionals” commences.
New Publication on Fractional Electron Loss in DFT and HF Theory
October 1, 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)
Welcome Michael, Sam and Tom
October 1, 2015
Michael Withnall and Sam Gaughan join the group for 4th year Masters projects and Tom Irons returns to take up a PhD.
Poster Prize to Sarah Reimann @ DFT2015
September 4, 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”
New Publication on Alternative Representations of Correlation in DFT
September 2, 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
New Publication on meta-GGA Current-DFT
August 4, 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
New Publication on Current Contributions to Shielding Contants in DFT
June 19, 2015
Our paper “The importance of current contributions to shielding constants in density-functional theory” has been published in Physical Chemistry Chemical Physics
New Publication on Excitation Energies along the Adiabatic Connection
March 30, 2015
Our paper “Calculating excitation energies by extrapolation along adiabatic connections” has been published in Physical Review A
New Publication on Spin-Spin Coupling Constants in the Tamm-Dancoff Approximation
March 27, 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
New Publication on Excited States from Range Separated Density-Functional Perturbation Theory
February 18, 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
Welcome Joseph, Matt, Imran and Tom
October 1, 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).
New Publication on CHARMM Parameters for Lantibiotic Molecuular Dynamics Simulations
September 22, 2014
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
New Publication on the DALTON Quantum Chemistry Program
July 24, 2014
The paper “The Dalton quantum chemistry program system” has been published in Wiley Interdisciplinary Reviews (WIREs)
New Publication on Opposite Spin Scaled Correlation in Orbital Dependent DFT
July 14, 2014
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
New Publication on Density Scaling in OF-DFT
March 21, 2014
Our paper “Revisiting the density scaling of the non-interacting kinetic energy” has been published in Physical Chemistry Chemical Physics
New Publication on a Differentiable but Exact Formulation of DFT
March 11, 2014
Our paper “Differentiable but exact formulation of density-functional theory”“, has been published in The Journal of Chemical Physics
New Publication on Magnetic Properties with CDFT
January 15, 2014
Our paper “Non-perturbative calculation of molecular magnetic properties within current-density-functional theory“, has been published in The Journal of Chemical Physics
New Publication on the Corrected Koopmans Approach
January 9, 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
DALTON2013 Released
November 11, 2013
The DALTON2013 suite of programmes is officially released: http://www.daltonprogram.org Thanks to the release team for all their hard work!
New Publication on Orbital Dependent DFT
November 4, 2013
Our paper “A density difference based analysis of orbital-dependent exchange-correlation functionals” has been published online in Molecular Physics
New Publication on the separation of exchange and correlation in MC-DFT
October 7, 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
Welcome Chi, Joachim and James
October 1, 2013
Chi Cheng and Joachim Verbeke join the group for Master’s project work, James Furness returns to start a PhD
New Publication on Analytic Gradients for RPA
August 28, 2013
Our paper “Communication: Analytic gradients in the random-phase approximation” has been published in Journal of Chemical Physics
King Memorial Medal awarded to James Furness
July 15, 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!
Summer Student Matt Ryley Joins the Group
July 1, 2013
Matt Ryley joins the group for a summer studentship funded by the Royal Society
New Publication on Double-Hybrid DFT from the Adiabatic Connection
July 1, 2013
Our paper “Analysis of double-hybrid density functionals along the adiabatic connection” has been published in Molecular Physics
Special Issue of Molecular Physics in Honour of Prof. Trygve Helgaker
July 1, 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
Presentation @ School of Chemistry Research Showcase, University of Nottingham
June 26, 2013
Presentation given at the School of Chemistry Research Showcase, University of Nottingham
Conference Talk @ Frontiers in Electron Correlation, Telluride, USA
June 17, 2013
Presentation given at Frontiers in Electron Correlation, Telluride, Colorado USA
Conference Talk @ Very Accurate and Large Calculations, Fevik, Norway
June 10, 2013
Presentation given at Very Accurate and Large Calculations, Fevik, Norway
New Publication – High Accuracy Calculations on Be
April 28, 2013
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
New Compute Cluster Online
April 3, 2013
Our new compute cluster Hartree is now installed and in service at the Kings Meadow Data Centre!
New Publication on NMR Shielding and Spin-Rotation Constants
January 14, 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
New CDFT Publication
December 14, 2012
Our paper “Choice of basic variables in current-density-functional theory” has been published in Phys. Rev. A
Grant Success! Royal Society Equipment Grant
October 1, 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
Collaborative Visit to University of Southern Denmark
August 20, 2012
Collaborative visit to University of Southern Denmark, Odense with to work with Stefan Knecht
Conference Talk @ Challenges in Density Matrix and Density-Functional Theory, Ghent, Belgium
April 2, 2012
Presentation given at Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium
New OF-DFT Publication
January 21, 2012
Our paper “Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals” has been published in the Journal of Chemical Physics
Collaborative Visit and Seminar in Strasbourg
January 19, 2012
Seminar at the University de Strasbourg and collaborative visit with the group of E Fromager.
Royal Society URF
January 1, 2012
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
Article in top 10 most downloaded in JCP
September 30, 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 … Continue reading Article in top 10 most downloaded in JCP