Related papers: Atomic and molecular complex resonances from real …
We report an attempt to calculate energy eigenvalues of large quantum systems by the diagonalization of an effectively truncated Hamiltonian matrix. For this purpose we employ a specific way to systematically make a set of orthogonal states…
This paper presents a new approach for the computation of eigenvalues of the generalized spheroidal wave equations. The novelty of the present method is in the use of the analytical derivatives of the eigenvalues to minimize losses in…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We report on the existence of exceptional points (EPs) in single-resonance autoionization and provide analytical expressions for their positions in parameter space, in terms of the Fano asymmetry parameter. We additionally propose a…
To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
We construct a non-perturbative approach based on quantum averaging combined with resonant transformations to detect the resonances of a given Hamiltonian and to treat them. This approach, that generalizes the rotating-wave approximation,…
This article discusses electromagnetic properties of volumetric metamaterial samples with essentially discrete structure, that is, assembled as a periodic array of electromagnetic resonators. We develop an efficient numerical procedure for…
This paper offers a review of numerical methods for computation of the eigenvalues of Hermitian matrices and the singular values of general and some classes of structured matrices. The focus is on the main principles behind the methods that…
Using the well known approach developed in the papers of B. Davies and his co-authors we obtain inequalities for the location of possible complex eigenvalues of non-selfadjoint functional difference operators. When studying the sharpness of…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
This work is about uniform, plane, singly connected, strictly regular Hall-plates with an arbitrary number of peripheral contacts exposed to a uniform magnetic field of arbitrary strength. The strictly regular symmetry is the highest…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Resonance plays critical roles in the formation of many physical phenomena, and many techniques have been developed for the exploration of resonance. In a recent letter [Phys. Rev. Lett. 117, 062502 (2016)], we proposed a new method for…
We present a general quantum circuit design for finding eigenvalues of non-unitary matrices on quantum computers using the iterative phase estimation algorithm. In particular, we show how the method can be used for the simulation of…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA…
In (relativistic) electronic structure methods, the quaternion matrix eigenvalue problem and the linear response (Bethe-Salpeter) eigenvalue problem for excitation energies are two frequently encountered structured eigenvalue problems.…