A topological approach to electron correlation in density-functional theories

Informazioni relative al progetto

topDFT

ID dell’accordo di sovvenzione: 772259

DOI

10.3030/772259

Progetto chiuso

Data della firma CE 8 Febbraio 2018

Data di avvio 1 Maggio 2018

Data di completamento 31 Luglio 2024

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 998 649,00

Contributo UE

€ 1 998 649,00

Coordinato da

THE UNIVERSITY OF NOTTINGHAM
United Kingdom

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Risultati finali

Open Research Data Pilot (1)

Data Management Plan

Data management plan

Pubblicazioni

Peer reviewed articles (24)

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

Autori: Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Wibowo-Teale, Jianwei Sun
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0173370

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

Autori: 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
Pubblicato in: Organometallics, 2022, ISSN 0276-7333
Editore: American Chemical Society
DOI: 10.1021/acs.organomet.2c00156

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Autori: Benjamin T. Speake, Tom J. P. Irons, Meilani Wibowo, Andrew G. Johnson, Gregoire David, Andrew M. Teale
Pubblicato in: Journal of Chemical Theory and Computation, 2022, Pagina/e 7412-7427, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00865

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

Autori: Tom J. P. Irons, Bang C. Huynh, Andrew M. Teale, Frank De Proft, Paul Geerlings
Pubblicato in: Molecular Physics, 2022, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2022.2145245

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

Autori: Robin Francotte; Tom J. P. Irons; Andrew M. Teale; Frank de Proft; Paul Geerlings
Pubblicato in: Chemical Science, 2022, Pagina/e 5311-5324, ISSN 2041-6520
Editore: 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.

Autori: Grégoire David; Tom J. P. Irons; Adam E. A. Fouda; Adam E. A. Fouda; James W. Furness; Andrew M. Teale; Andrew M. Teale
Pubblicato 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
Editore: 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

Autori: Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale, Frank De Proft, Paul Geerlings
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 15156-15180, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d4cp00799a

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

Autori: Meilani Wibowo, Bang C. Huynh, Chi Y. Cheng, Tom J. P. Irons, Andrew M. Teale
Pubblicato in: Molecular Physics, 2022, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2022.2152748

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

Autori: 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
Pubblicato in: The Journal of Chemical Physics, Numero 159, 2023, ISSN 0021-9606
Editore: 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

Autori: Matthew S. Ryley, Michael Withnall, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Pubblicato in: The Journal of Physical Chemistry A, Numero 125/1, 2021, Pagina/e 459-475, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.0c09502

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

Autori: Meilani Wibowo-Teale, Benjamin J. Ennifer, Andrew M. Wibowo-Teale
Pubblicato in: The Journal of Chemical Physics, Numero 159, 2023, ISSN 0021-9606
Editore: 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

Autori: Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17/4, 2021, Pagina/e 2137-2165, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c01269

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

Autori: Tom J. P. Irons; Adam Garner; Andrew M. Teale
Pubblicato in: Chemistry, Vol 3, Iss 67, Pp 916-934 (2021), Numero 4, 2021, ISSN 2624-8549
Editore: MDPI
DOI: 10.3390/chemistry3030067

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields

Autori: Chi Y. Cheng, Andrew M. Wibowo-Teale
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 6226-6241, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00671

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

Autori: Kanun Pokharel, James W. Furness, Yi Yao, Volker Blum, Tom J. P. Irons, Andrew M. Teale, Jianwei Sun
Pubblicato in: Journal of Chemical Physics, 2022, Pagina/e 174106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0111183

Modeling interactions between rubidium atom and magnetometer cell wall molecules

Autori: Grégoire David, Andrew M. Wibowo-Teale, David M. Rogers
Pubblicato in: The Journal of Chemical Physics, Numero 161, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0201903

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

Autori: 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
Pubblicato in: Physical chemistry chemical physics, 2022, Pagina/e 28700-28781, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2022-13j2v

GW quasiparticle energies of atoms in strong magnetic fields

Autori: Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper
Pubblicato in: The Journal of Chemical Physics, Numero 150/21, 2019, Pagina/e 214112, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5093396

Optimizing Molecular Geometries in Strong Magnetic Fields

Autori: Tom J. P. Irons, Grégoire David, Andrew M. Teale
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17/4, 2021, Pagina/e 2166-2185, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c01297

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

Autori: Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 114-133, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c01118

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

Autori: Tom J. P. Irons, Lucy Spence, Grégoire David, Benjamin T. Speake, Trygve Helgaker, Andrew M. Teale
Pubblicato in: The Journal of Physical Chemistry A, Numero 124/7, 2020, Pagina/e 1321-1333, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.9b10833

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

Autori: Michael J. Hutcheon; Andrew M. Teale
Pubblicato in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00649

Revealing the exotic structure of molecules in strong magnetic fields

Autori: Miles J. Pemberton, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Pubblicato in: Journal of Chemical Physics, 2022, Pagina/e 204113, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0092520

Structural and electronic studies of substituted m -terphenyl lithium complexes

Autori: 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
Pubblicato in: Dalton Transactions, Numero 50/2, 2021, Pagina/e 722-728, ISSN 1477-9226
Editore: Royal Society of Chemistry
DOI: 10.1039/d0dt03972a

Book chapters (1)

Lieb variation principle in density-functional theory

Autori: Trygve Helgaker, Andrew M. Teale
Pubblicato in: The Physics and Mathematics of Elliott Lieb, 2024, Pagina/e 527-559
Editore: EMS Press
DOI: 10.4171/90-1/22