Spin-state dependence of exchange–correlation holes (English)
- New search for: Brüggemann, Julia
- New search for: Jacob, Christoph R.
- New search for: Brüggemann, Julia
- New search for: Jacob, Christoph R.
In:
Faraday Discussions
;
224
;
56-78
;
2020
- Article (Journal) / Electronic Resource
-
Title:Spin-state dependence of exchange–correlation holes
-
Contributors:Brüggemann, Julia ( author ) / Jacob, Christoph R. ( author )
-
Published in:Faraday Discussions ; 224 ; 56-78
-
Publisher:
- New search for: The Royal Society of Chemistry
-
Publication date:2020-12-04
-
Size:23 pages
-
ISSN:
-
Coden:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 224
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Front cover| 2020
- 3
-
Contents list| 2020
- 9
-
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theoryJin, Ye / Su, Neil Qiang / Chen, Zehua / Yang, Weitao et al. | 2020
- 27
-
Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?Aouina, Ayoub / Gatti, Matteo / Reining, Lucia et al. | 2020
- 56
-
Spin-state dependence of exchange–correlation holesBrüggemann, Julia / Jacob, Christoph R. et al. | 2020
- 79
-
Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theoremErhard, Janni / Fauser, Steffen / Kalaß, Simon / Moerman, Evgeny / Trushin, Egor / Görling, Andrea et al. | 2020
- 126
-
Improving the exchange and correlation potential in density-functional approximations through constraintsCallow, Timothy J. / Pearce, Benjamin J. / Pitts, Tom / Lathiotakis, Nektarios N. / Hodgson, Matthew J. P. / Gidopoulos, Nikitas I. et al. | 2020
- 166
-
New density-functional approximations and beyond: general discussionBrandenburg, Jan Gerit / Burke, Kieron / Cancio, Antonio / Erhard, Janni / Fromager, Emmanuel / Ghosal, Abhisek / Gidopoulos, Nikita / Gori-Giorgi, Paola / Helgaker, Trygve / Hourahine, Ben et al. | 2020
- 201
-
Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplingsMassolle, Anja / Neugebauer, Johanne et al. | 2020
- 227
-
A posteriori error estimation for the non-self-consistent Kohn–Sham equationsHerbst, Michael F. / Levitt, Antoine / Cancès, Eric et al. | 2020
- 247
-
A machine learning based intramolecular potential for a flexible organic moleculeCole, Daniel J. / Mones, Letif / Csányi, Gábor et al. | 2020
- 265
-
Insights into one-body density matrices using deep learningWetherell, Jack / Costamagna, Andrea / Gatti, Matteo / Reining, Lucia et al. | 2020
- 292
-
Cost-effective composite methods for large-scale solid-state calculationsDonà, L. / Brandenburg, J. G. / Bush, I. J. / Civalleri, B. et al. | 2020
- 309
-
Challenges for large scale simulation: general discussionBrandenburg, Jan Gerit / Burke, Kieron / Civalleri, Bartolomeo / Cole, Daniel J. / Csányi, Gábor / David, Grégoire / Gidopoulos, Nikitas I. / Gowland, Duncan / Helgaker, Trygve / Herbst, Michael F. et al. | 2020
- 333
-
Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited statesPernal, Katarzyna / Gritsenko, Oleg V. et al. | 2020
- 348
-
Multi-state pair-density functional theoryBao, Jie J. / Zhou, Chen / Varga, Zoltan / Kanchanakungwankul, Siriluk / Gagliardi, Laura / Truhlar, Donald G. et al. | 2020
- 373
-
Strong correlation in density functional theory: general discussionFromager, Emmanuel / Gidopoulos, Nikita / Gori-Giorgi, Paola / Helgaker, Trygve / Loos, Pierre-Françoi / Malcomson, Thoma / Pernal, Katarzyna / Savin, Andrea / Truhlar, Donald G. / Wibowo, Meilani et al. | 2020
- 382
-
Developing new and understanding old approximations in TDDFTLacombe, Lionel / Maitra, Neepa T. et al. | 2020
- 402
-
Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systemsMarut, Clotilde / Senjean, Bruno / Fromager, Emmanuel / Loos, Pierre-Françoi et al. | 2020
- 424
-
Design of auxiliary systems for spectroscopyVanzini, Marco / Sottile, Francesco / Reshetnyak, Igor / Ciuchi, Sergio / Reining, Lucia / Gatti, Matteo et al. | 2020
- 448
-
Variational calculations of excited states via direct optimization of the orbitals in DFTLevi, Gianluca / Ivanov, Aleksei V. / Jónsson, Hanne et al. | 2020
- 467
-
Optical spectra of 2D monolayers from time-dependent density functional theoryDi Sabatino, S. / Berger, J. A. / Romaniello, P. et al. | 2020
- 483
-
New approaches to study excited states in density functional theory: general discussionBrandenburg, Jan Gerit / Burke, Kieron / Fromager, Emmanuel / Gatti, Matteo / Giarrusso, Sara / Gidopoulos, Nikitas I. / Gori-Giorgi, Paola / Gowland, Duncan / Helgaker, Trygve / Hodgson, Matthew J. P. et al. | 2020
- 509
-
Concluding remarks for the new horizons in density functional theory Faraday DiscussionSavin, Andrea et al. | 2020
- 515
-
Poster list| 2020
- 518
-
List of participants| 2020
- 523
-
Back cover| 2020