Energy lowering of current‐carrying single‐particle states in open‐shell atoms due to an exchange‐correlation vector potential

Orestes, Ednilsom; Silva, Albérico Borges Ferreira da; Capelle, K.

doi:10.1002/qua.20575

Cited by 10 publications

(15 citation statements)

References 21 publications

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“…However, at the level of the KS equations we neglect the xc vector potential, but still include the external one. This approximation has been shown to be accurate for atomistic systems, and QDs up to relatively high magnetic fields [11,12,33,34,35,36,37,38].…”

Section: A Finite Systemsmentioning

confidence: 99%

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

2009

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Electronic structure calculations are routinely carried out within the framework of densityfunctional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm the excellent performance of the derived approximations, and verify the gaugeinvariance requirement to be of great importance for dealing with current-carrying states.PACS numbers: 31.15.E-, 71.15.Mb

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Section: A Finite Systemsmentioning

confidence: 99%

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

2009

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“…Moreover, the functional used in Refs. 15 and16, as well as in many other applications of CDFT 21–23, is based on the electron liquid, which at stronger magnetic fields displays quantum oscillations 31, 32, which are incorrect for finite atomic and molecular systems.…”

Section: Connection Between the Phenomenological And The First‐primentioning

confidence: 99%

Orbital‐polarization terms: From a phenomenological to a first‐principles description of orbital magnetism in density‐functional theory

Morbec

Capelle

2008

Int J of Quantum Chemistry

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Phenomenological orbital-polarization (OP) terms have been repeatedlyintroduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A xc of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A xc , with a number of desirable features that are absent from electron-gas-based functionals.

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“…But this approximation obviously has a disadvantage of neglecting effects of the nonspherical distribution of electrons. For the purpose of taking into account such the effects, many kinds of methods have been presented and performed so far [7][8][9][10][11][12][13][14][15][16][17]. These previous works may be classified into two kinds of approaches.…”

Section: Introductionmentioning

confidence: 99%

Self-Consistent Calculations on the Atomic Electron Affinity and Ionization Energy with Taking Effects of the Nonspherical Distribution of Electrons into Account

Miyasita¹,

Higuchi²,

Higuchi³

2011

JMP

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We perform the self-consistent calculations on the atomic electron affinity and ionization energy for the first-row atoms by means of our scheme. A striking feature of the present work is the variational method with taking into account effects of the nonspherical distribution of electrons explicitly. Comparing the present results with those of the conventional spherical approximation, the systematical improvement can be found. This means that effects of the nonspherical distribution of electrons may play an essential role on the description of the atomic structures

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Energy lowering of current‐carrying single‐particle states in open‐shell atoms due to an exchange‐correlation vector potential

Cited by 10 publications

References 21 publications

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

Orbital‐polarization terms: From a phenomenological to a first‐principles description of orbital magnetism in density‐functional theory

Self-Consistent Calculations on the Atomic Electron Affinity and Ionization Energy with Taking Effects of the Nonspherical Distribution of Electrons into Account

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