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Time-dependent density-functional theory for strongly correlated electrons (2019)


Cort Barrada, L. (2019). Time-dependent density-functional theory for strongly correlated electrons [Doctoral dissertation]. Jyväskylän yliopisto. JYU dissertations, 61. http://urn.fi/URN:ISBN:978-951-39-7687-3


JYU-tekijät tai -toimittajat


Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Cort Barrada, Luis

eISBN: 978-951-39-7687-3

Lehti tai sarja: JYU dissertations

eISSN: 2489-9003

Julkaisuvuosi: 2019

Sarjan numero: 61

Kirjan kokonaissivumäärä: 1 verkkoaineisto (x, 97 sivua, 28 sivua useina numerointijaksoina) :

Kustantaja: Jyväskylän yliopisto

Kustannuspaikka: Jyväskylä

Julkaisumaa: Suomi

Julkaisun kieli: englanti

Pysyvä verkko-osoite: http://urn.fi/URN:ISBN:978-951-39-7687-3

Julkaisun avoin saatavuus: Avoimesti saatavilla

Julkaisukanavan avoin saatavuus: Kokonaan avoin julkaisukanava


Tiivistelmä

One of the most used methods in condensed matter theory and quantum chemistry for the description
of matter properties is Time-dependent density-functional theory (TDDFT), an alternative formalism
to wave function methods which uses the time-dependent electronic density for the determination of
any quantum average of an electronic system. The usual approach in TDDFT is by means a noninteracting system, where all the interaction eects are encoded in an eective one-body potential
that exactly reproduces the time-dependent density of any interacting system. The eective potential
is called the exchange-correlation (xc) potential. For the calculation of the excited states in TDDFT,
one needs the knowledge of the xc potential and its functional derivative with respect to the density,
which is known as the xc kernel. For practical applications, both the xc potential and the xc kernel
needs to be approximated. In the last years, better approximations for the xc potential and kernel have
been constructed, but it turns out that the usual approximations fail for the description of strongly
correlated systems. Recently, a new type of density functionals, the strictly correlated electrons (SCE)
formalism [13] have been constructed with the aim to describe the physics of strongly correlated
systems, but not tested so far for the obtaining of excitation energies. One way to gain insight and
test the performance of the density functionals is to compare them against exact expressions obtained
from exactly solvable systems. In this work, we construct such strongly correlated systems, and we
solve them exactly for the subsequent comparison with the predictions provided by the SCE density
functionals. The comparison of the results, therefore, will provide insights of the applicability of this
kind of density functionals, establishing in this way its range of validity.


YSO-asiasanat: kiinteän olomuodon fysiikka; kvanttifysiikka; kvanttikemia; tiheysfunktionaaliteoria; approksimointi; elektronit; vety


Liittyvät organisaatiot

JYU-yksiköt:


OKM-raportointi: Kyllä

Raportointivuosi: 2019


Viimeisin päivitys 2021-10-06 klo 16:34