اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدResponse to Comment on Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems [I.I.Guseinov, J. Math. Chem., 42 (2007) 177] by B. N. Plakhutin and E. R. Davidson
46
0
0.0
(
0
)
تأليف
I.I.Guseinov
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
This article is a thorough critique to the Plakhutin-Davidsons comments made to our paper published in the recent year. A detailed critical examination of the arguments that led to the suggested comments by Plakhutin and Davidson reveals some serious flaws. It is demonstrated that the principle of the indistinguishability of identical particles is not taking into account in Roothaans open shell theory. This principle leads to the fact that the orbital-dependent energy functional and, therefore, the Hartree-Fock and Hartree-Fock-Roothaan equations for open shell systems presented by Roothaan and others are not, in general, invariant under unitary transformation of the combined closed-open shells orbitals. From a mathematical point of view this statement is fundamentally flawless. It is shown that the Plakhutin-Davidsons personal views about our assumptions concerning the insufficiencies of classic Roothaans open-shell theory are undisputedly wrong.
قيم البحث
اقرأ أيضاً
Condensed Fermi systems with an odd number of particles can be described by means of polarizing external fields having a time-odd character. We illustrate how this works for Fermi gases and atomic nuclei treated by density functional theory or Hartre
e-Fock-Bogoliubov (HFB) theory. We discuss the method based on introducing two chemical potentials for different superfluid components, whereby one may change the particle-number parity of the underlying quasiparticle vacuum. Formally, this method is a variant of non-collective cranking, and the procedure is equivalent to the so-called blocking. We present and exemplify relations between the two-chemical-potential method and the cranking approximation for Fermi gases and nuclei.
On the way of a microscopic derivation of covariant density functionals, the first complete solution of the relativistic Brueckner-Hartree-Fock (RBHF) equations is presented for symmetric nuclear matter. In most of the earlier investigations, the $G$
-matrix is calculated only in the space of positive energy solutions. On the other side, for the solution of the relativistic Hartree-Fock (RHF) equations, also the elements of this matrix connecting positive and negative energy solutions are required. So far, in the literature, these matrix elements are derived in various approximations. We discuss solutions of the Thompson equation for the full Dirac space and compare the resulting equation of state with those of earlier attempts in this direction.
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the c
orrelation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Greens function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.
We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore pe
rturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution to construct the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to, e.g., a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation in not feasible, we perform third-order calculation and compare to advanced ab initio coupled-cluster calculations for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into tin isotopic chain that are in excellent agreement with the best available coupled-cluster results at a fraction of the computational cost.
This comment criticizes the above paper by Xiao-Yin Pan and Viraht Sahni. It is shown that their formulation of Physical Current Density Functional Theory is, at best, a garbled reformulation of the Vignale-Rasolt current-density functional theory, a
nd, at worst, a potential source of mistakes insofar as it complicates the formulation of the variational principle and prevents the constrained search construction of the universal functional.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
