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A New-Generation Density FunctionalAn Overview of Modern Density Functional Theory

A New-Generation Density Functional: An Overview of Modern Density Functional Theory [Density functional theory (DFT) has become the leading method in computing the electronic structures and properties from first principles. Its foundation was laid on Hohenberg-Kohn theorems, which proved that there exists a one-to-one correspondence between the ground state electron density ρ0 of a many-body system and its total energy. In practice, DFT is most frequently applied in the framework of Kohn–Sham (KS) scheme, where an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculation critically depends on the quality of the exchange-correlation functional. In this chapter, we first briefly discuss the Hohenberg-Kohn theorems (Sect. 1.1). After introducing the KS scheme, various approximations for the exchange-correlation functionals are presented in Sect. 1.2. These functionals are grouped according to Perdew’s classification of Jacob’s ladder. Finally, some general trends for the functional performances along the Jacob’s ladder are outlined.] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

A New-Generation Density FunctionalAn Overview of Modern Density Functional Theory

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Publisher
Springer Berlin Heidelberg
Copyright
© The Author(s) 2014
ISBN
978-3-642-40420-7
Pages
1 –24
DOI
10.1007/978-3-642-40421-4_1
Publisher site
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Abstract

[Density functional theory (DFT) has become the leading method in computing the electronic structures and properties from first principles. Its foundation was laid on Hohenberg-Kohn theorems, which proved that there exists a one-to-one correspondence between the ground state electron density ρ0 of a many-body system and its total energy. In practice, DFT is most frequently applied in the framework of Kohn–Sham (KS) scheme, where an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculation critically depends on the quality of the exchange-correlation functional. In this chapter, we first briefly discuss the Hohenberg-Kohn theorems (Sect. 1.1). After introducing the KS scheme, various approximations for the exchange-correlation functionals are presented in Sect. 1.2. These functionals are grouped according to Perdew’s classification of Jacob’s ladder. Finally, some general trends for the functional performances along the Jacob’s ladder are outlined.]

Published: Nov 20, 2013

Keywords: Density functional theory; Hohenberg-Kohn theorems; Kohn–Sham scheme; Exchange-correlation; Jacob’s ladder

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