---
_id: '18589'
abstract:
- lang: eng
text: For the calculation of neutral excitations, time-dependent density functional
theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger
equation, based on knowledge of the density instead of the many-body wavefunction.
The density can be determined in an efficient scheme by solving one-particle non-interacting
Schrödinger equations—the Kohn–Sham equations. The complication of the problem
is hidden in the—unknown—time-dependent exchange and correlation potential that
appears in the Kohn–Sham equations and for which it is essential to find good
approximations. Many approximations have been suggested and tested for finite
systems, where even the very simple adiabatic local-density approximation (ALDA)
has often proved to be successful. In the case of solids, ALDA fails to reproduce
optical absorption spectra, which are instead well described by solving the Bethe–Salpeter
equation of many-body perturbation theory (MBPT). On the other hand, ALDA can
lead to excellent results for loss functions (at vanishing and finite momentum
transfer). In view of this and thanks to recent successful developments of improved
linear-response kernels derived from MBPT, TDDFT is today considered a promising
alternative to MBPT for the calculation of electronic spectra, even for solids.
After reviewing the fundamentals of TDDFT within linear response, we discuss different
approaches and a variety of applications to extended systems.
article_type: review
author:
- first_name: Silvana
full_name: Botti, Silvana
last_name: Botti
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rodolfo
full_name: Del Sole, Rodolfo
last_name: Del Sole
- first_name: Lucia
full_name: Reining, Lucia
last_name: Reining
citation:
ama: Botti S, Schindlmayr A, Del Sole R, Reining L. Time-dependent density-functional
theory for extended systems. Reports on Progress in Physics. 2007;70(3):357-407.
doi:10.1088/0034-4885/70/3/r02
apa: Botti, S., Schindlmayr, A., Del Sole, R., & Reining, L. (2007). Time-dependent
density-functional theory for extended systems. Reports on Progress in Physics,
70(3), 357–407. https://doi.org/10.1088/0034-4885/70/3/r02
bibtex: '@article{Botti_Schindlmayr_Del Sole_Reining_2007, title={Time-dependent
density-functional theory for extended systems}, volume={70}, DOI={10.1088/0034-4885/70/3/r02},
number={3}, journal={Reports on Progress in Physics}, publisher={IOP Publishing},
author={Botti, Silvana and Schindlmayr, Arno and Del Sole, Rodolfo and Reining,
Lucia}, year={2007}, pages={357–407} }'
chicago: 'Botti, Silvana, Arno Schindlmayr, Rodolfo Del Sole, and Lucia Reining.
“Time-Dependent Density-Functional Theory for Extended Systems.” Reports on
Progress in Physics 70, no. 3 (2007): 357–407. https://doi.org/10.1088/0034-4885/70/3/r02.'
ieee: S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining, “Time-dependent density-functional
theory for extended systems,” Reports on Progress in Physics, vol. 70,
no. 3, pp. 357–407, 2007.
mla: Botti, Silvana, et al. “Time-Dependent Density-Functional Theory for Extended
Systems.” Reports on Progress in Physics, vol. 70, no. 3, IOP Publishing,
2007, pp. 357–407, doi:10.1088/0034-4885/70/3/r02.
short: S. Botti, A. Schindlmayr, R. Del Sole, L. Reining, Reports on Progress in
Physics 70 (2007) 357–407.
date_created: 2020-08-28T16:30:06Z
date_updated: 2022-01-06T06:53:40Z
ddc:
- '530'
doi: 10.1088/0034-4885/70/3/r02
extern: '1'
external_id:
isi:
- '000244875800003'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:32:12Z
date_updated: 2020-08-30T15:37:17Z
description: © 2007 IOP Publishing Ltd
file_id: '18590'
file_name: Botti_2007_Rep._Prog._Phys._70_R02.pdf
file_size: 1166692
relation: main_file
title: Time-dependent density-functional theory for extended systems
file_date_updated: 2020-08-30T15:37:17Z
has_accepted_license: '1'
intvolume: ' 70'
isi: '1'
issue: '3'
language:
- iso: eng
page: 357-407
publication: Reports on Progress in Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Time-dependent density-functional theory for extended systems
type: journal_article
user_id: '458'
volume: 70
year: '2007'
...
---
_id: '18591'
abstract:
- lang: eng
text: Using density-functional theory, we investigate the stability of the half-metallic
ground state of magnetite under different strain conditions. The effects of volume
relaxation and internal degrees of freedom are fully taken into account. For hydrostatic
compression, planar strain in the (001) plane and uniaxial strain along the [001]
direction, we derive quantitative limits beyond which magnetite becomes metallic.
As a major new result, we identify the bond length between the octahedrally coordinated
iron atoms and their neighbouring oxygen atoms as the main characteristic parameter,
and we show that the transition occurs if external strain reduces this interatomic
distance from 2.06 Å in equilibrium to below a critical value of 1.99 Å. Based
on this criterion, we also argue that planar strain due to epitaxial growth does
not lead to a metallic state for magnetite films grown on (111)-oriented substrates.
article_number: '5'
article_type: original
author:
- first_name: Martin
full_name: Friák, Martin
last_name: Friák
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Friák M, Schindlmayr A, Scheffler M. Ab initio study of the half-metal to metal
transition in strained magnetite. New Journal of Physics. 2007;9(1). doi:10.1088/1367-2630/9/1/005
apa: Friák, M., Schindlmayr, A., & Scheffler, M. (2007). Ab initio study of
the half-metal to metal transition in strained magnetite. New Journal of Physics,
9(1). https://doi.org/10.1088/1367-2630/9/1/005
bibtex: '@article{Friák_Schindlmayr_Scheffler_2007, title={Ab initio study of the
half-metal to metal transition in strained magnetite}, volume={9}, DOI={10.1088/1367-2630/9/1/005},
number={15}, journal={New Journal of Physics}, publisher={IOP Publishing and Deutsche
Physikalische Gesellschaft}, author={Friák, Martin and Schindlmayr, Arno and Scheffler,
Matthias}, year={2007} }'
chicago: Friák, Martin, Arno Schindlmayr, and Matthias Scheffler. “Ab Initio Study
of the Half-Metal to Metal Transition in Strained Magnetite.” New Journal of
Physics 9, no. 1 (2007). https://doi.org/10.1088/1367-2630/9/1/005.
ieee: M. Friák, A. Schindlmayr, and M. Scheffler, “Ab initio study of the half-metal
to metal transition in strained magnetite,” New Journal of Physics, vol.
9, no. 1, 2007.
mla: Friák, Martin, et al. “Ab Initio Study of the Half-Metal to Metal Transition
in Strained Magnetite.” New Journal of Physics, vol. 9, no. 1, 5, IOP Publishing
and Deutsche Physikalische Gesellschaft, 2007, doi:10.1088/1367-2630/9/1/005.
short: M. Friák, A. Schindlmayr, M. Scheffler, New Journal of Physics 9 (2007).
date_created: 2020-08-28T16:34:37Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1088/1367-2630/9/1/005
extern: '1'
external_id:
isi:
- '000243590400002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:40:11Z
date_updated: 2020-08-30T15:40:54Z
description: © 2007 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft
file_id: '18592'
file_name: Friák_2007_New_J._Phys._9_005.pdf
file_size: 573804
relation: main_file
title: Ab initio study of the half-metal to metal transition in strained magnetite
file_date_updated: 2020-08-30T15:40:54Z
has_accepted_license: '1'
intvolume: ' 9'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
publication: New Journal of Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing and Deutsche Physikalische Gesellschaft
quality_controlled: '1'
status: public
title: Ab initio study of the half-metal to metal transition in strained magnetite
type: journal_article
user_id: '458'
volume: 9
year: '2007'
...