Density gradients for the exchange energy of electrons in two dimensions

Stefano Pittalis; Esa Räsänen; Jose G. Vilhena; Miguel A. L. Marques

doi:10.1103/PhysRevA.79.012503

Density gradients for the exchange energy of electrons in two dimensions

Stefano Pittalis^*
, Esa Räsänen
, Jose G. Vilhena
, Miguel A. L. Marques

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Artikkeli › Tieteellinen › vertaisarvioitu

28 Sitaatiot (Scopus)

Abstrakti

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.

Alkuperäiskieli	Englanti
Artikkeli	012503
Sivumäärä	5
Julkaisu	Physical Review A
Vuosikerta	79
Numero	1
DOI - pysyväislinkit	https://doi.org/10.1103/PhysRevA.79.012503
Tila	Julkaistu - tammik. 2009
Julkaistu ulkoisesti	Kyllä
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

This work was supported by the EU's Sixth Framework Programme through the Nanoquanta Network of Excellence (Grant No. NMP4-CT-2004- 500198), Deutsche Forschungsgemeinschaft, and the Academy of Finland. J. G.V. acknowledges financial support by the Portuguese FCT through Project No. SFRH/BD/38340/2007, and M.A.L.M acknowledges partial support by the Portuguese FCT through Project PTDC/FIS/73578/2006.

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10.1103/PhysRevA.79.012503

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title = "Density gradients for the exchange energy of electrons in two dimensions",

abstract = "We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.",

keywords = "density functional theory, exchange interactions (electron), gradient methods, quantum dots, QUANTUM DOTS, FUNCTIONAL THEORY, GAS, APPROXIMATIONS, ACCURATE, BEHAVIOR, OCTOPUS, HOLE, TOOL",

author = "Stefano Pittalis and Esa R{\"a}s{\"a}nen and Vilhena, \{Jose G.\} and Marques, \{Miguel A. L.\}",

year = "2009",

month = jan,

doi = "10.1103/PhysRevA.79.012503",

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volume = "79",

journal = "Physical Review A",

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T1 - Density gradients for the exchange energy of electrons in two dimensions

AU - Pittalis, Stefano

AU - Räsänen, Esa

AU - Vilhena, Jose G.

AU - Marques, Miguel A. L.

PY - 2009/1

Y1 - 2009/1

N2 - We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.

AB - We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.

KW - density functional theory

KW - exchange interactions (electron)

KW - gradient methods

KW - quantum dots

KW - QUANTUM DOTS

KW - FUNCTIONAL THEORY

KW - GAS

KW - APPROXIMATIONS

KW - ACCURATE

KW - BEHAVIOR

KW - OCTOPUS

KW - HOLE

KW - TOOL

U2 - 10.1103/PhysRevA.79.012503

DO - 10.1103/PhysRevA.79.012503

M3 - Article

SN - 2469-9926

VL - 79

JO - Physical Review A

JF - Physical Review A

IS - 1

M1 - 012503

ER -

Density gradients for the exchange energy of electrons in two dimensions

Abstrakti

Rahoitus

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