اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدConvergence rate for numerical computation of the lattice Greens function
75
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Greens function. The inversion of the force-constant matrix for the lattice Greens function requires Fourier techniques to project out the singular subspace, corresponding to uniform displacements and forces for the infinite lattice. Three different techniques--relative displacement, elastic Greens function, and discontinuity correction--have different computational complexity for a specified numerical error. We calculate the convergence rates for elastically isotropic and anisotropic cases and compare them to analytic results. Our results confirm that the discontinuity correction is the most computationally efficient method to compute the lattice Greens function.
قيم البحث
اقرأ أيضاً
It is well known that the equation $x(t)=Ax(t)+f(t)$, where $A$ is a square matrix, has a unique bounded solution $x$ for any bounded continuous free term $f$, provided the coefficient $A$ has no eigenvalues on the imaginary axis. This solution can b
e represented in the form begin{equation*} x(t)=int_{-infty}^{infty}mathcal G(t-s)x(s),ds. end{equation*} The kernel $mathcal G$ is called Greens function. In the paper, a representation of Greens function in the form of the Newton interpolating polynomial is used for approximate calculation of $mathcal G$. An estimate of the sensitivity of the problem is given.
Phenomenological equations describing the Seebeck, Hall, Nernst, Peltier, Ettingshausen, and Righi-Leduc effects are numerically solved for the temperature, electric current, and electrochemical potential distributions of semiconductors under magnetic field. The results are compared to experiments.
The problem of the strain of smectics subjected to a force distributed over a line in the basal plane has been solved.
We present an ab initio theory of core- and valence resonant inelastic x-ray scattering (RIXS) based on a real-space multiple scattering Greens function formalism and a quasi-boson model Hamiltonian. Simplifying assumptions are made which lead to an
approximation of the RIXS spectrum in terms of a convolution of an effective x-ray absorption signal with the x-ray emission signal. Additional many body corrections are incorporated in terms of an effective energy dependent spectral function. Example calculations of RIXS are found to give qualitative agreement with experimental data. Our approach also yields simulations of lifetime-broadening suppressed XAS, as observed in high energy resolutionfluorescence detection experiment (HERFD). Finally possible improvements to our approach are briefly discussed.
We study within the many-body Greens function $GW$ and Bethe-Salpeter formalisms the excitation energies of several coumarin dyes proposed as an efficient alternative to ruthenium complexes for dye-sensitized solar cells. Due to their internal donor-
acceptor structure, these chromophores present low-lying excitations showing a strong intramolecular charge-transfer character. We show that combining $GW$ and Bethe-Salpeter calculations leads to charge-transfer excitation energies and oscillator strengths in excellent agreement with reference range-separated functional studies or coupled-cluster calculations. The present results confirm the ability of this family of approaches to describe accurately Frenkel and charge-transfer photo-excitations in both extended and finite size systems without any system-dependent adjustable parameter, paving the way to the study of dye-sensitized semiconducting surfaces.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
