Dynamic Image Potential at an Al(111) Surface

White, Ian; Godby, R. W.; Rieger, Martin; Needs, R. J.

doi:10.1103/physrevlett.80.4265

Cited by 107 publications

(68 citation statements)

References 26 publications

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“…Note that image-potential effects are an intrinsic feature of the GW (and GdW ) self-energy operator. 31,32 (ii) The QP correction of the LUMO changes sign as a function of its occupation n (referring to one spin channel, i.e., 0 < n < 1). If the state were empty (occupied) it would observe a GdW correction of GdW n=0 > 0 ( GdW n=1 < 0), as shown in Fig.…”

Section: (B) and 2(c) And Open Circles Inmentioning

confidence: 99%

Ab initiostudy of a mechanically gated molecule: From weak to strong correlation

et al. 2011

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The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density-functional, many-body perturbation, and numerical renormalization-group theories taking into account both the nonlocality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.

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Section: (B) and 2(c) And Open Circles Inmentioning

confidence: 99%

Ab initiostudy of a mechanically gated molecule: From weak to strong correlation

et al. 2011

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“…The damping rate of an excited electron in the state 0 (r) with energy E is in fact obtained as 23 One recent GW application touching this point is the work of White et al (1998) on the image potential at the Al(111) surface.…”

Section: A Evaluation Of the Green's Function Gmentioning

confidence: 99%

Electronic excitations: density-functional versus many-body Green’s-function approaches

2002

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Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green's-function equations, starting with a one-electron propagator and considering the electron-hole Green's function for the response. Key ingredients are the electron's self-energy ⌺ and the electron-hole interaction. A good approximation for ⌺ is obtained with Hedin's GW approach, using density-functional theory as a zero-order solution. First-principles GW calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of ⌺. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green's functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green's functions and the TDDFT approaches profit from mutual insight. This review compares the theoretical and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress. CONTENTS

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“…(43). The combination of this capability with the pumpprobe techniques can give very detailed information about momentum-dependent relaxation and scattering processes at surfaces [3].…”

Section: Momentum Dependence Of Lifetimesmentioning

confidence: 99%

“…When the test charge is an electron it is necessary to take also into account exchange and correlation interactions. White et al [43] showed that for an electron trapped in an image-potential state the image potential is created by long-range correlation interactions. They did a self-energy calculation within the GW approximation [13] for very thin (five atomic layers) Al(1 1 1) films separated by a narrow (eight interlayer spacings) vacuum region.…”

Section: Introductionmentioning

confidence: 99%