A topological approach to electron correlation in density-functional theories

Project Information

topDFT

Grant agreement ID: 772259

DOI

10.3030/772259

Project closed

EC signature date 8 February 2018

Start date 1 May 2018

End date 31 July 2024

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 998 649,00

EU contribution

€ 1 998 649,00

Coordinated by

THE UNIVERSITY OF NOTTINGHAM
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Open Research Data Pilot (1)

Data Management Plan

Data management plan

Publications

Peer reviewed articles (24)

Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms

Author(s): Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Wibowo-Teale, Jianwei Sun
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0173370

Structural and Electronic Studies of Substituted <i>m</i>-Terphenyl Group 12 Complexes

Author(s): Andrew J. Valentine; Laurence J. Taylor; Ana M. Geer; Cameron D. Huke; Katherine E. Wood; Will Tovey; William Lewis; Stephen P. Argent; Andrew M. Teale; Jonathan McMaster; Deborah L. Kays
Published in: Organometallics, 2022, ISSN 0276-7333
Publisher: American Chemical Society
DOI: 10.1021/acs.organomet.2c00156

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Author(s): Benjamin T. Speake, Tom J. P. Irons, Meilani Wibowo, Andrew G. Johnson, Gregoire David, Andrew M. Teale
Published in: Journal of Chemical Theory and Computation, 2022, Page(s) 7412-7427, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00865

Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study

Author(s): Tom J. P. Irons, Bang C. Huynh, Andrew M. Teale, Frank De Proft, Paul Geerlings
Published in: Molecular Physics, 2022, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2145245

Extending conceptual DFT to include external variables: the influence of magnetic fields

Author(s): Robin Francotte; Tom J. P. Irons; Andrew M. Teale; Frank de Proft; Paul Geerlings
Published in: Chemical Science, 2022, Page(s) 5311-5324, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc07263c

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.

Author(s): Grégoire David; Tom J. P. Irons; Adam E. A. Fouda; Adam E. A. Fouda; James W. Furness; Andrew M. Teale; Andrew M. Teale
Published in: "Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (9), pp.5492-5508. &#x27E8;10.1021/acs.jctc.1c00236&#x27E9;", 2022, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00236

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT

Author(s): Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale, Frank De Proft, Paul Geerlings
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 15156-15180, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp00799a

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method

Author(s): Meilani Wibowo, Bang C. Huynh, Chi Y. Cheng, Tom J. P. Irons, Andrew M. Teale
Published in: Molecular Physics, 2022, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2152748

Magnetic optical rotation from real-time simulations in finite magnetic fields

Author(s): Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen, Einar Aurbakken, Marios Petros Kitsaras, Øyvind Sigmundson Schøyen, Eirill Hauge, Tom J. P. Irons, Simen Kvaal, Stella Stopkowicz, Andrew M. Wibowo-Teale, Thomas Bondo Pedersen
Published in: The Journal of Chemical Physics, Issue 159, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0171927

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method

Author(s): Matthew S. Ryley, Michael Withnall, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Published in: The Journal of Physical Chemistry A, Issue 125/1, 2021, Page(s) 459-475, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.0c09502

Real-time time-dependent self-consistent field methods with dynamic magnetic fields

Author(s): Meilani Wibowo-Teale, Benjamin J. Ennifer, Andrew M. Wibowo-Teale
Published in: The Journal of Chemical Physics, Issue 159, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0160317

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods

Author(s): Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale
Published in: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2137-2165, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01269

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs

Author(s): Tom J. P. Irons; Adam Garner; Andrew M. Teale
Published in: Chemistry, Vol 3, Iss 67, Pp 916-934 (2021), Issue 4, 2021, ISSN 2624-8549
Publisher: MDPI
DOI: 10.3390/chemistry3030067

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields

Author(s): Chi Y. Cheng, Andrew M. Wibowo-Teale
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 6226-6241, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00671

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals

Author(s): Kanun Pokharel, James W. Furness, Yi Yao, Volker Blum, Tom J. P. Irons, Andrew M. Teale, Jianwei Sun
Published in: Journal of Chemical Physics, 2022, Page(s) 174106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0111183

Modeling interactions between rubidium atom and magnetometer cell wall molecules

Author(s): Grégoire David, Andrew M. Wibowo-Teale, David M. Rogers
Published in: The Journal of Chemical Physics, Issue 161, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0201903

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Author(s): Andrew M. Teale; Trygve Helgaker; Andreas Savin; Carlo Adamo; Bálint Aradi; Alexei V. Arbuznikov; Paul W. Ayers; Evert Jan Baerends; Vincenzo Barone; Patrizia Calaminici; Eric Cancès; Emily A. Carter; Pratim Kumar Chattaraj; Henry Chermette; Ilaria Ciofini; T. Daniel Crawford; Frank De Proft; John F. Dobson; Claudia Draxl; Thomas Frauenheim; Emmanuel Fromager; Patricio Fuentealba; Laura Gagliard
Published in: Physical chemistry chemical physics, 2022, Page(s) 28700-28781, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2022-13j2v

GW quasiparticle energies of atoms in strong magnetic fields

Author(s): Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper
Published in: The Journal of Chemical Physics, Issue 150/21, 2019, Page(s) 214112, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5093396

Optimizing Molecular Geometries in Strong Magnetic Fields

Author(s): Tom J. P. Irons, Grégoire David, Andrew M. Teale
Published in: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2166-2185, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01297

<scp>QSym</scp><scp>²</scp>: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure

Author(s): Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 114-133, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01118

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory

Author(s): Tom J. P. Irons, Lucy Spence, Grégoire David, Benjamin T. Speake, Trygve Helgaker, Andrew M. Teale
Published in: The Journal of Physical Chemistry A, Issue 124/7, 2020, Page(s) 1321-1333, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.9b10833

Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry

Author(s): Michael J. Hutcheon; Andrew M. Teale
Published in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00649

Revealing the exotic structure of molecules in strong magnetic fields

Author(s): Miles J. Pemberton, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Published in: Journal of Chemical Physics, 2022, Page(s) 204113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0092520

Structural and electronic studies of substituted m -terphenyl lithium complexes

Author(s): Andrew J. Valentine, Ana M. Geer, Laurence J. Taylor, Andrew M. Teale, Katherine E. Wood, Huw E. L. Williams, William Lewis, Stephen P. Argent, Jonathan McMaster, Deborah L. Kays
Published in: Dalton Transactions, Issue 50/2, 2021, Page(s) 722-728, ISSN 1477-9226
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0dt03972a

Book chapters (1)

Lieb variation principle in density-functional theory

Author(s): Trygve Helgaker, Andrew M. Teale
Published in: The Physics and Mathematics of Elliott Lieb, 2024, Page(s) 527-559
Publisher: EMS Press
DOI: 10.4171/90-1/22