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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
A closed local-orbital unified description of DFT and many-body effects
Original language description
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
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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