اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدImprovement on the GW$Gamma$ Scheme for the Electron Self-Energy and Relevance of the $G_0W_0$ Approximation from this Perspective
111
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Based on an exact functional form derived for the three-point vertex function $Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $Gamma$ always satisfying the Ward identity. This scheme is basically equivalent to the one proposed in 2001, but it is improved in the aspects of computational costs and its applicability range; it can treat a low-density electron system with a dielectric catastrophe. If it is applied to semiconductors and insulators, we find that the obtained quasiparticle dispersion is virtually the same as that in the one-shot $GW$ approximation (or $G_0W_0$A), indicating that the $G_0W_0$A actually takes proper account of both vertex and high-order self-energy corrections in a mutually cancelling manner.
قيم البحث
اقرأ أيضاً
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both f
inite basis-set corrections and $k$-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so called head correction. It is shown that the inclusion of the head corrections in the sc$GW$ calculations is critical to obtain accurate QP energies with a reasonable $k$-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot $G_0W_0$, QP self-consistent $GW$, and previously available sc$GW$ results as well as experimental results.
We report many-body calculations of the self-energy and lifetime of Shockley and image states on the (100) and (111) surfaces of Cu that go beyond the $GW$ approximation of many-body theory. The self-energy is computed in the framework of the GWGamma
approximation by including short-range exchange-correlation (XC) effects both in the screened interaction W (beyond the random-phase approximation) and in the expansion of the self-energy in terms of W (beyond the GW approximation). Exchange-correlation effects are described within time-dependent density-functional theory from the knowledge of an adiabatic nonlocal XC kernel that goes beyond the local-density approximation.
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed basis set
which consists of two contributions, local atom-centered functions confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states; thus the core and valence states can be treated on an equal footing. Systematic studies of semiconductors and insulators show that the GW fundamental bandgaps consistently fall low in comparison to experiment, and also the quasiparticle levels differ significantly from other, approximate methods, in particular those that approximate the core with a pseudopotential.
We investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H_2 and LiH molecules. Although both approximations contain topologically identical d
iagrams, the non-locality and frequency dependence of the GW self-energy crucially influence the different energy contributions to the total energy as compared to the use of a static local potential in the RPA. The latter leads to significantly larger correlation energies which allow for a better description of static correlation at intermediate bond distances. The substantial error found in GW is further analyzed by comparing spin-restricted and spin-unrestricted calculations. At large but finite nuclear separation their difference gives an estimate of the so-called fractional spin error normally determined only in the dissociation limit. Furthermore, a calculation of the dipole moment of the LiH molecule at dissociation reveals a large delocalization error in GW making the fractional charge error comparable to the RPA. The analyses are supplemented by explicit formulae for the GW Greens function and total energy of a simplified two-level model providing additional insights into the dissociation limit.
In polar insulators where longitudinal and transverse optical phonon modes differ substantially, the electron-phonon coupling affects the energy-band structure primarily through the long-range Frohlich contribution to the Fan term. This diagram has t
he same structure as the $GW$ self-energy where $W$ originates from the electron part of the screened coulomb interaction. The two can be conveniently combined by combining electron and lattice contributions to the polarizability. Both contributions are nonanalytic at the origin, and diverge as $1/q^2$ so that the predominant contribution comes from a small region around $q{=}0$. Here we adopt a simple estimate for the Frohlich contribution by assuming that the entire phonon part can be attributed to a small volume of $q$ near $q{=}0$. We estimate the magnitude for $mathbf{q}{rightarrow}0$ from a generalized Lyddane-Sachs-Teller relation, and the radius from the inverse of the polaron length scale. The gap correction is shown to agree with Frohlichs simple estimate $-alpha_Pomega_L/2$ of the polaron effect.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
