اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدA Mathematical Aspect of Hohenberg-Kohn Theorem
106
0
0.0
(
0
)
تأليف
Aihui Zhou
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
The Hohenberg-Kohn theorem plays a fundamental role in density functional theory, which has become a basic tool for the study of electronic structure of matter. In this article, we study the Hohenberg-Kohn theorem for a class of external potentials based on a unique continuation principle.
قيم البحث
اقرأ أيضاً
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy-Lieb-type functional, its convex and lower semi-continuou
s extension is regularized to obtain differentiability. This extra layer allows to rigorously introduce, in contrast to the common unregularized approach, a well-defined Kohn-Sham iteration scheme. Convergence in a weak sense is then proven. This generalized formulation is applicable to a wide range of different density-functional theories and possibly even to models outside of quantum mechanics.
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem demonstrates the
existence of one-to-one mappings between particle densities, wave functions and external potentials. We then focus on these quantities, and quantify how far apart in metric space the approximated and exact ones are. We apply our method to the one-dimensional Hubbard model for different types of external potentials, and assess its validity on one of the most used approximations in density-functional theory, the local density approximation (LDA). We find that the potential distance may have a very different behaviour from the density and wave function distances, in some cases even providing the wrong assessments of the LDA performance trends. We attribute this to the systems reaching behaviours which are borderline for the applicability of the one-to-one correspondence between density and external potential. On the contrary the wave function and density distances behave similarly and are always sensitive to system variations. Our metric-based method correctly predicts the regimes where the LDA performs fairly well and the regimes where it fails. This suggests that our method could be a practical tool for testing the efficiency of density-functional approximations.
We prove rigorously that the exact N-electron Hohenberg-Kohn density functional converges in the strongly interacting limit to the strictly correlated electrons (SCE) functional, and that the absolute value squared of the associated constrained-searc
h wavefunction tends weakly in the sense of probability measures to a minimizer of the multi-marginal optimal transport problem with Coulomb cost associated to the SCE functional. This extends our previous work for N=2 [CFK11]. The correct limit problem has been derived in the physics literature by Seidl [Se99] and Seidl, Gori-Giorgi and Savin [SGS07]; in these papers the lack of a rigorous proof was pointed out. We also give a mathematical counterexample to this type of result, by replacing the constraint of given one-body density -- an infinite-dimensional quadratic expression in the wavefunction -- by an infinite-dimensional quadratic expression in the wavefunction and its gradient. Connections with the Lawrentiev phenomenon in the calculus of variations are indicated.
Quantum fields do not satisfy the pointwise energy conditions that are assumed in the original singularity theorems of Penrose and Hawking. Accordingly, semiclassical quantum gravity lies outside their scope. Although a number of singularity theorems
have been derived under weakened energy conditions, none is directly derived from quantum field theory. Here, we employ a quantum energy inequality satisfied by the quantized minimally coupled linear scalar field to derive a singularity theorem valid in semiclassical gravity. By considering a toy cosmological model, we show that our result predicts timelike geodesic incompleteness on plausible timescales with reasonable conditions at a spacelike Cauchy surface.
We investigate the energy-constrained (EC) diamond norm distance between unitary channels acting on possibly infinite-dimensional quantum systems, and establish a number of results. Firstly, we prove that optimal EC discrimination between two unitary
channels does not require the use of any entanglement. Extending a result by Acin, we also show that a finite number of parallel queries suffices to achieve zero error discrimination even in this EC setting. Secondly, we employ EC diamond norms to study a novel type of quantum speed limits, which apply to pairs of quantum dynamical semigroups. We expect these results to be relevant for benchmarking internal dynamics of quantum devices. Thirdly, we establish a version of the Solovay--Kitaev theorem that applies to the group of Gaussian unitaries over a finite number of modes, with the approximation error being measured with respect to the EC diamond norm relative to the photon number Hamiltonian.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
