A closed local-orbital unified description of DFT and many-body effects

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00558198" target="_blank" >RIV/68378271:_____/22:00558198 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1088/1361-648X/ac6eae" target="_blank" >https://doi.org/10.1088/1361-648X/ac6eae</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-648X/ac6eae" target="_blank" >10.1088/1361-648X/ac6eae</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A closed local-orbital unified description of DFT and many-body effects

Popis výsledku v původním jazyce

Density functional theory (DFT) is usually formulated in terms of the electron density as a function of position n(r). Here we discuss an alternative formulation of DFT in terms of the orbital occupation numbers {nα} associated with a local-orbital orthonormal basis set {ϕα}. First, we discuss how the building blocks of DFT, namely the Hohenberg–Kohn theorems, the Levy–Lieb approach and the Kohn–Sham method, can be adapted for a description in terms of {nα}. In particular, the total energy is now a function of {nα}, E[{nα}], and a Kohn–Sham-like Hamiltonian is derived introducing the effects of the electron–electron interactions via effective potentials, $left{{V}_{alpha }^{ ext{eff}}=partial {E}_{mathrm{e}mathrm{e}}[left{{n}_{ eta } ight}]/partial {n}_{alpha } ight}$. In a second step we consider the Hartree and exchange energies and discuss how to describe them, in the spirit of a DFT approach, in terms of the orbital occupation numbers.n

Název v anglickém jazyce

A closed local-orbital unified description of DFT and many-body effects

Popis výsledku anglicky

Density functional theory (DFT) is usually formulated in terms of the electron density as a function of position n(r). Here we discuss an alternative formulation of DFT in terms of the orbital occupation numbers {nα} associated with a local-orbital orthonormal basis set {ϕα}. First, we discuss how the building blocks of DFT, namely the Hohenberg–Kohn theorems, the Levy–Lieb approach and the Kohn–Sham method, can be adapted for a description in terms of {nα}. In particular, the total energy is now a function of {nα}, E[{nα}], and a Kohn–Sham-like Hamiltonian is derived introducing the effects of the electron–electron interactions via effective potentials, $left{{V}_{alpha }^{ ext{eff}}=partial {E}_{mathrm{e}mathrm{e}}[left{{n}_{ eta } ight}]/partial {n}_{alpha } ight}$. In a second step we consider the Hartree and exchange energies and discuss how to describe them, in the spirit of a DFT approach, in terms of the orbital occupation numbers.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physics-Condensed Matter

ISSN

0953-8984

e-ISSN

1361-648X

Svazek periodika

34

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

304006

Kód UT WoS článku

000802802500001

EID výsledku v databázi Scopus

2-s2.0-85131225266