1,057 research outputs found
Systematic vertex corrections through iterative solution of Hedin's equations beyond the it GW approximation
We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives rise to the GW approximation, is continued further, and an explicit formula for the vertex function from the second full cycle is given. Calculated excitation energies for a Hubbard Hamiltonian demonstrate the convergence of the iterative process and provide further strong justification for the GW approximation
Observation of Buried Phosphorus Dopants near Clean Si(100)-(2x1) with Scanning Tunneling Microscopy
We have used scanning tunneling microscopy to identify individual phosphorus
dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The
charge-induced band bending signature associated with the dopants shows up as
an enhancement in both filled and empty states and is consistent with the
appearance of n-type dopants on compound semiconductor surfaces and passivated
Si(100)-(2x1). We observe dopants at different depths and see a strong
dependence of the signature on the magnitude of the sample voltage. Our results
suggest that, on this clean surface, the antibonding surface state band acts as
an extension of the bulk conduction band into the gap. The positively charged
dimer vacancies that have been observed previously appear as depressions in the
filled states, as opposed to enhancements, because they disrupt these surface
bands.Comment: 4 pages, 3 figures. TeX for OSX from Wierde
Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior
We have investigated clean and As-covered zinc-blende GaN (001) surfaces,
employing first-principles total-energy calculations. For clean GaN surfaces
our results reveal a novel surface structure very different from the
well-established dimer structures commonly observed on polar III-V (001)
surfaces: The energetically most stable surface is achieved by a Peierls
distortion of the truncated (1x1) surface rather than through addition or
removal of atoms. This surface exhibits a (1x4) reconstruction consisting of
linear Ga tetramers. Furthermore, we find that a submonolayer of arsenic
significantly lowers the surface energy indicating that As may be a good
surfactant. Analyzing surface energies and band structures we identify the
mechanisms which govern these unusual structures and discuss how they might
affect growth properties.Comment: 4 pages, 3 figures, to be published in Appears in Phys. Rev. Lett.
(in print). Other related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti,
and V), are calculated by the GW approximation. The band gap and the width of
occupied oxygen 2p states in insulating MgO and CaO agree with experimental
observation. In metallic TiO and VO, conduction bands originated from metal 3d
states become narrower. Then the partial densities of transition metal e_g and
t_2g states show an enhanced dip between the two. The effects of static
screening and dynamical correlation are discussed in detail in comparison with
the results of the Hartree-Fock approximation and the static Coulomb hole plus
screened exchange approximation. The d-d Coulomb interaction is shown to be
very much reduced by on-site and off-site d-electron screening in TiO and VO.
The dielectric function and the energy loss spectrum are also presented and
discussed in detail.Comment: 10 pages, 5 figure
Hydrophobic interactions: an overview
We present an overview of the recent progress that has been made in
understanding the origin of hydrophobic interactions. We discuss the different
character of the solvation behavior of apolar solutes at small and large length
scales. We emphasize that the crossover in the solvation behavior arises from a
collective effect, which means that implicit solvent models should be used with
care. We then discuss a recently developed explicit solvent model, in which the
solvent is not described at the atomic level, but rather at the level of a
density field. The model is based upon a lattice-gas model, which describes
density fluctuations in the solvent at large length scales, and a Gaussian
model, which describes density fluctuations at smaller length scales. By
integrating out the small length scale field, a Hamiltonian is obtained, which
is a function of the binary, large-length scale field only. This makes it
possible to simulate much larger systems than hitherto possible as demonstrated
by the application of the model to the collapse of an ideal hydrophobic
polymer. The results show that the collapse is dominated by the dynamics of the
solvent, in particular the formation of a vapor bubble of critical size.
Implications of these findings to the understanding of pressure denaturation of
proteins are discussed.Comment: 10 pages, 4 figure
Rapid multi sample DNA amplification using rotary-linear polymerase chain reaction device (PCRDisc)
Multiple sample DNA amplification was done by using a novel rotary-linear motion polymerase chain reaction (PCR) device. A simple compact disc was used to create the stationary sample chambers which are individually temperature controlled. The PCR was performed by shuttling the samples to different temperature zones by using a combined rotary-linear movement of the disc. The device was successfully used to amplify up to 12 samples in less than 30 min with a sample volume of 5 μl. A simple spring loaded heater mechanism was introduced to enable good thermal contact between the samples and the heaters. Each of the heater temperatures are controlled by using a simple proportional–integral–derivative pulse width modulation control system. The results show a good improvement in the amplification rate and duration of the samples. The reagent volume used was reduced to nearly 25% of that used in conventional method
Surface energy and stability of stress-driven discommensurate surface structures
A method is presented to obtain {\it ab initio} upper and lower bounds to
surface energies of stress-driven discommensurate surface structures, possibly
non-periodic or exhibiting very large unit cells. The instability of the
stressed, commensurate parent of the discommensurate structure sets an upper
bound to its surface energy; a lower bound is defined by the surface energy of
an ideally commensurate but laterally strained hypothetical surface system. The
surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the
energies of the discommensurations are determined within eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through
regular mail) to [email protected]
Electronic Structure of Dangling Bonds in Amorphous Silicon Studied via a Density-Matrix Functional Method
A structural model of hydrogenated amorphous silicon containing an isolated
dangling bond is used to investigate the effects of electron interactions on
the electronic level splittings, localization of charge and spin, and
fluctuations in charge and spin. These properties are calculated with a
recently developed density-matrix correlation-energy functional applied to a
generalized Anderson Hamiltonian, consisting of tight-binding one-electron
terms parametrizing hydrogenated amorphous silicon plus a local interaction
term. The energy level splittings approach an asymptotic value for large values
of the electron-interaction parameter U, and for physically relevant values of
U are in the range 0.3-0.5 eV. The electron spin is highly localized on the
central orbital of the dangling bond while the charge is spread over a larger
region surrounding the dangling bond site. These results are consistent with
known experimental data and previous density-functional calculations. The spin
fluctuations are quite different from those obtained with unrestricted
Hartree-Fock theory.Comment: 6 pages, 6 figures, 1 tabl
Caregiver perspectives on the continued impact of the COVID-19 pandemic on children with intellectual/developmental disabilities
The COVID-19 pandemic has significantly impacted caregivers, especially those raising a child with an intellectual/developmental disability (IDD). While research has shown substantial disruption to the family, school, and occupational lives of the IDD community, little is known about the long-term impacts of COVID-19. To address this question, 249 caregivers were surveyed via an online questionnaire, between April and August of 2022 (more than 2 years into the pandemic) about potential impacts of the COVID-19 pandemic on their child\u27s access to health- and school-based therapeutic services, caregiver mental health, and family life. The majority of caregivers reported disruptions in access to and quality of school-based therapeutic services for their child as well as a reduction in educational accommodations in the 2021-2022 academic year. Nearly half of caregivers reported feeling anxious and almost a quarter reported feeling depressed for the majority of their days. More than half of respondents reported decreased social support, and one-fifth reported employment disruptions and decreased access to food. These findings suggest that families of children with IDD are still experiencing ongoing negative impacts of the pandemic, emphasizing the critical need for continued support in the wake of the initial and more obvious disruptions caused by the COVID-19 outbreak
Spectra and total energies from self-consistent many-body perturbation theory
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GW Gamma scheme that includes a nontrivial vertex function and the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The self-consistent Green's function G, as derived from Dyson's equation, is used not only in the self-energy but also to construct the screened interaction W for a model system. For all approximations we observe a similar deterioration of the spectrum, which is not removed by vertex corrections. In particular, satellite peaks are systematically broadened and move closer to the chemical potential. The corresponding total energies are universally raised, independent of the system parameters. Our results, therefore, suggest that any improvement in total energy due to self-consistency, such as for the electron gas in the GW approximation, may be fortuitous. [S0163-1829 (98)05040-1]
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