Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

Pitarke, J. M.; Eguiluz, A. G.

doi:10.1103/physrevb.63.045116

Cited by 66 publications

(60 citation statements)

References 45 publications

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“…In this work we used the code described in Refs. 34,35,59 , that computes numerically Eqs. (3)- (5) using accurate (occupied and unoccupied) LDA orbitals 35 .…”

Section: Computational Frameworkmentioning

confidence: 99%

“…34,35,59 , that computes numerically Eqs. (3)- (5) using accurate (occupied and unoccupied) LDA orbitals 35 . Instead of considering the double-cosine Fourier representation of the densityresponse function (as done in Ref.…”

Section: Computational Frameworkmentioning

confidence: 99%

“…Instead of considering the double-cosine Fourier representation of the densityresponse function (as done in Ref. 35 ), we worked directly in the z-space. This approach simplifies considerably the computational implementation of the kernels, but needs a large number of grid points in the z-direction, in order to obtain converged results (up to 1100 z-points on a Gaussian grid).…”

Section: Computational Frameworkmentioning

confidence: 99%

“…Adiabatic-connection fluctuation-dissipation (ACFD) approximations [the random-phase approximation (RPA) in particular] stand on the fifth and highest rung of a ladder 31 of density-functional approximations, employing the unoccupied as well as the occupied KohnSham (KS) orbitals in a fully nonlocal way that can potentially solve problems such as capturing weak van-derWaals interactions 32 and static correlation for the H 2 molecule in a spin-restricted formalism 33 . Jellium surface energies were thoroughly investigated within an ACFD approach [34][35][36][37] , and these results were compared to Fermi-hypernetted chain (FHNC) 13 and Diffusion-Monte-Carlo (DMC) surface energies 14,15 . Later, Yan et al…”

Section: Introductionmentioning

confidence: 99%

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Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy

2016

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We introduce and test a nonlocal energy-optimized model kernel (NEO) within the adiabatic connection fluctuation-dissipation (ACFD) density-functional theory for the jellium surface and uniform electron gas, as benchmarks for simple metallic systems. Our model kernel is short-ranged for the uniform electron gas paradigm system, and one-electron self-correlation free. One-electron self-interaction freedom is provided by an iso-orbital indicator. We show how several versions of the NEO kernel perform for the uniform electron gas and jellium surface energies, and in addition we explain the underlying physics of self-interaction-free exchange-only kernels for exponentially decaying surface densities.

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“…In this work we used the code described in Refs. 34,35,59 , that computes numerically Eqs. (3)- (5) using accurate (occupied and unoccupied) LDA orbitals 35 .…”

Section: Computational Frameworkmentioning

confidence: 99%

Section: Computational Frameworkmentioning

confidence: 99%

Section: Computational Frameworkmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy

2016

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“…We denote this type of boundary condition by "R" (in memory of S.G. Rautian 12 ). In a second set of calculations, employing what we refer to as the "B"-type boundary condition, we use the classical Bardeen model [25][26][27] in which the potential wall is displaced from the physical boundary by the distance…”

Section: The Physical Modelmentioning

confidence: 99%

Quantum theory of the electromagnetic response of metal nanofilms

Panasyuk¹,

Schotland²,

Markel³

2011

Phys. Rev. B

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The subsystem functional scheme: The Armiento‐Mattsson 2005 (AM05) functional and beyond

Mattsson

Armiento

2010

Int J of Quantum Chemistry

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The subsystem functional scheme (Kohn and Mattsson, Phys Rev Lett 1998, 81, 3487; Armiento and Mattsson Phys Rev B 2002, 66, 165117) is a recently proposed framework for constructing exchange-correlation density-functionals for use in density functional theory based calculations. The fundamental principle is to describe the physics in a real material by mapping onto model systems that exhibit the characteristic physics in each separate part of the real system. The local density approximately (LDA) functional can be seen as a subsystem functional: in all parts of the real material the assumption is that the needed physics is well described by the uniform electron gas model system. It is well known that this assumption is very accurate for surprisingly large classes of materials. The Armiento-Mattsson 2005 (AM05) (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson and Armiento, Phys Rev B 2009, 79, 155101) functional takes this a step further by distinguishing between two separate types of regions in a real material, one type that is assumed to be well described by the uniform electron gas, and the other type of region assumed to be well described by a surface model system. AM05 gives a consistent improvement over LDA. One important consequence of the subsystem functional scheme is that it is known what physics is included in a functional. Based on the performance of AM05 for a number of different systems, we discuss where the model systems included are enough and when additional physics need to be included in a new functional. Improvement of AM05 is possible by fine-tuning the details in the construction. But a new major step in accuracy improvement is only expected if new physics is SUBSYSTEM FUNCTIONAL SCHEME integrated in a functional via an additional model system. We discuss what type of physics would be needed and what model systems could be used for this next step beyond AM05.

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Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

Cited by 66 publications

References 45 publications

Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy

Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy

Quantum theory of the electromagnetic response of metal nanofilms

The subsystem functional scheme: The Armiento‐Mattsson 2005 (AM05) functional and beyond

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