Connections between variation principles at the interface of wave-function and density-functional theories

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00509741" target="_blank" >RIV/68378271:_____/17:00509741 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1063/1.4985883" target="_blank" >https://doi.org/10.1063/1.4985883</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4985883" target="_blank" >10.1063/1.4985883</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Connections between variation principles at the interface of wave-function and density-functional theories

Popis výsledku v původním jazyce

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determination of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework.n

Název v anglickém jazyce

Connections between variation principles at the interface of wave-function and density-functional theories

Popis výsledku anglicky

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determination of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework.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

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

147

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

1-8

Kód UT WoS článku

000412321600009

EID výsledku v databázi Scopus

2-s2.0-85031775408