A topological approach to electron correlation in density-functional theories

Información del proyecto

topDFT

Identificador del acuerdo de subvención: 772259

DOI

10.3030/772259

Proyecto cerrado

Fecha de la firma de la CE 8 Febrero 2018

Fecha de inicio 1 Mayo 2018

Fecha de finalización 31 Julio 2024

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 998 649,00

Aportación de la UE

€ 1 998 649,00

Coordinado por

THE UNIVERSITY OF NOTTINGHAM
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

Open Research Data Pilot (1)

Data Management Plan

Data management plan

Publicaciones

Peer reviewed articles (24)

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

Autores: Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Wibowo-Teale, Jianwei Sun
Publicado en: The Journal of Chemical Physics, Edición 160, 2024, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0173370

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

Autores: 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
Publicado en: Organometallics, 2022, ISSN 0276-7333
Editor: American Chemical Society
DOI: 10.1021/acs.organomet.2c00156

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

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

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

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

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

Autores: Robin Francotte; Tom J. P. Irons; Andrew M. Teale; Frank de Proft; Paul Geerlings
Publicado en: Chemical Science, 2022, Página(s) 5311-5324, ISSN 2041-6520
Editor: 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.

Autores: Grégoire David; Tom J. P. Irons; Adam E. A. Fouda; Adam E. A. Fouda; James W. Furness; Andrew M. Teale; Andrew M. Teale
Publicado en: "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
Editor: 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

Autores: Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale, Frank De Proft, Paul Geerlings
Publicado en: Physical Chemistry Chemical Physics, Edición 26, 2024, Página(s) 15156-15180, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d4cp00799a

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

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

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

Autores: 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
Publicado en: The Journal of Chemical Physics, Edición 159, 2023, ISSN 0021-9606
Editor: 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

Autores: Matthew S. Ryley, Michael Withnall, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Publicado en: The Journal of Physical Chemistry A, Edición 125/1, 2021, Página(s) 459-475, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.0c09502

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

Autores: Meilani Wibowo-Teale, Benjamin J. Ennifer, Andrew M. Wibowo-Teale
Publicado en: The Journal of Chemical Physics, Edición 159, 2023, ISSN 0021-9606
Editor: 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

Autores: Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale
Publicado en: Journal of Chemical Theory and Computation, Edición 17/4, 2021, Página(s) 2137-2165, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c01269

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

Autores: Tom J. P. Irons; Adam Garner; Andrew M. Teale
Publicado en: Chemistry, Vol 3, Iss 67, Pp 916-934 (2021), Edición 4, 2021, ISSN 2624-8549
Editor: MDPI
DOI: 10.3390/chemistry3030067

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields

Autores: Chi Y. Cheng, Andrew M. Wibowo-Teale
Publicado en: Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 6226-6241, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00671

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

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

Modeling interactions between rubidium atom and magnetometer cell wall molecules

Autores: Grégoire David, Andrew M. Wibowo-Teale, David M. Rogers
Publicado en: The Journal of Chemical Physics, Edición 161, 2024, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0201903

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

Autores: 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
Publicado en: Physical chemistry chemical physics, 2022, Página(s) 28700-28781, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2022-13j2v

GW quasiparticle energies of atoms in strong magnetic fields

Autores: Christof Holzer, Andrew M. Teale, Florian Hampe, Stella Stopkowicz, Trygve Helgaker, Wim Klopper
Publicado en: The Journal of Chemical Physics, Edición 150/21, 2019, Página(s) 214112, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5093396

Optimizing Molecular Geometries in Strong Magnetic Fields

Autores: Tom J. P. Irons, Grégoire David, Andrew M. Teale
Publicado en: Journal of Chemical Theory and Computation, Edición 17/4, 2021, Página(s) 2166-2185, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c01297

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

Autores: Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 114-133, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c01118

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

Autores: Tom J. P. Irons, Lucy Spence, Grégoire David, Benjamin T. Speake, Trygve Helgaker, Andrew M. Teale
Publicado en: The Journal of Physical Chemistry A, Edición 124/7, 2020, Página(s) 1321-1333, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.9b10833

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

Autores: Michael J. Hutcheon; Andrew M. Teale
Publicado en: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00649

Revealing the exotic structure of molecules in strong magnetic fields

Autores: Miles J. Pemberton, Tom J. P. Irons, Trygve Helgaker, Andrew M. Teale
Publicado en: Journal of Chemical Physics, 2022, Página(s) 204113, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0092520

Structural and electronic studies of substituted m -terphenyl lithium complexes

Autores: 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
Publicado en: Dalton Transactions, Edición 50/2, 2021, Página(s) 722-728, ISSN 1477-9226
Editor: Royal Society of Chemistry
DOI: 10.1039/d0dt03972a

Book chapters (1)

Lieb variation principle in density-functional theory

Autores: Trygve Helgaker, Andrew M. Teale
Publicado en: The Physics and Mathematics of Elliott Lieb, 2024, Página(s) 527-559
Editor: EMS Press
DOI: 10.4171/90-1/22