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Probing Strongly Correlated Materials in Non-equilibrium: Basic Concepts and Possible Future Trends in First Principle Approaches

Hopjan, Miroslav LU and Verdozzi, Claudio LU (2014) In First Principles Approaches to Spectroscopic Properties of Complex Materials 347. p.347-384
Abstract
Time-resolved spectroscopy has an emerging role among modern

material-characterization techniques. Two powerful theoretical formalisms for systems out of equilibrium (and thus for time-resolved spectroscopy) are Non-Equilibrium Green’s Functions (NEGF) and Time-Dependent Density Functional Theory (TDDFT). In this chapter, we offer a perspective (with more emphasis on the NEGF) on their current capability to deal with the case of strongly correlated materials. To this end, the NEGF technique is briefly presented, and its use in time-resolved spectroscopy highlighted. We then show how a linear response description is recovered from NEGF real-time dynamics. This is followed by a review of a recent ab initio NEGF treatment and by a... (More)
Time-resolved spectroscopy has an emerging role among modern

material-characterization techniques. Two powerful theoretical formalisms for systems out of equilibrium (and thus for time-resolved spectroscopy) are Non-Equilibrium Green’s Functions (NEGF) and Time-Dependent Density Functional Theory (TDDFT). In this chapter, we offer a perspective (with more emphasis on the NEGF) on their current capability to deal with the case of strongly correlated materials. To this end, the NEGF technique is briefly presented, and its use in time-resolved spectroscopy highlighted. We then show how a linear response description is recovered from NEGF real-time dynamics. This is followed by a review of a recent ab initio NEGF treatment and by a short introduction to TDDFT. With these background notions, we turn to the problem of describing strong correlation effects by NEGF and TDDFT. This is done in terms of model Hamiltonians: using simple lattice systems as benchmarks, we illustrate to what extent NEGF and TDDFT can presently describe complex materials out of equilibrium

and with strong electronic correlations. Finally, an outlook is given on future trends in NEGF and TDDFT research of interest to time-resolved spectroscopy. (Less)
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author
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
Keywords Time-dependent spectroscopy • Strongly correlated systems • ab-initio real-time dynamics • Non-equilibrium green’s functions • TDDFT • Kadanoff– baym equations • Many-body perturbation theory • Exchange correlation potential • Self-energy
in
First Principles Approaches to Spectroscopic Properties of Complex Materials
editor
Di Valentin, Cristiana; Botti, Silvana; Cococcioni, Matteo; ; and
volume
347
pages
347 - 384
publisher
Springer
external identifiers
  • wos:000356811000010
  • scopus:84921785293
ISSN
0340-1022
1436-5049
ISBN
978-3-642-55068-3
978-3-642-55067-6
DOI
10.1007/128_2014_528
language
English
LU publication?
yes
id
4e48b9aa-3bb9-4b1a-ac83-e1ae5fe35eb7 (old id 4778475)
date added to LUP
2014-11-13 16:36:01
date last changed
2017-01-01 03:03:38
@inbook{4e48b9aa-3bb9-4b1a-ac83-e1ae5fe35eb7,
  abstract     = {Time-resolved spectroscopy has an emerging role among modern<br/><br>
material-characterization techniques. Two powerful theoretical formalisms for systems out of equilibrium (and thus for time-resolved spectroscopy) are Non-Equilibrium Green’s Functions (NEGF) and Time-Dependent Density Functional Theory (TDDFT). In this chapter, we offer a perspective (with more emphasis on the NEGF) on their current capability to deal with the case of strongly correlated materials. To this end, the NEGF technique is briefly presented, and its use in time-resolved spectroscopy highlighted. We then show how a linear response description is recovered from NEGF real-time dynamics. This is followed by a review of a recent ab initio NEGF treatment and by a short introduction to TDDFT. With these background notions, we turn to the problem of describing strong correlation effects by NEGF and TDDFT. This is done in terms of model Hamiltonians: using simple lattice systems as benchmarks, we illustrate to what extent NEGF and TDDFT can presently describe complex materials out of equilibrium<br/><br>
and with strong electronic correlations. Finally, an outlook is given on future trends in NEGF and TDDFT research of interest to time-resolved spectroscopy.},
  author       = {Hopjan, Miroslav and Verdozzi, Claudio},
  editor       = {Di Valentin, Cristiana and Botti, Silvana and Cococcioni, Matteo},
  isbn         = {978-3-642-55068-3},
  issn         = {0340-1022},
  keyword      = {Keywords Time-dependent spectroscopy • Strongly correlated systems • ab-initio real-time dynamics • Non-equilibrium green’s functions • TDDFT • Kadanoff– baym equations • Many-body perturbation theory • Exchange correlation potential • Self-energy},
  language     = {eng},
  pages        = {347--384},
  publisher    = {Springer},
  series       = {First Principles Approaches to Spectroscopic Properties of Complex Materials},
  title        = {Probing Strongly Correlated Materials in Non-equilibrium: Basic Concepts and Possible Future Trends in First Principle Approaches},
  url          = {http://dx.doi.org/10.1007/128_2014_528},
  volume       = {347},
  year         = {2014},
}