相关论文: Electronic Energy Singularities of Weakly H-bonded…
The low-energy eigenstates of two interacting electrons in a square quantum dot in a magnetic field are determined by numerical diagonalization. In the strong correlation regime, the low-energy eigenstates show Aharonov-Bohm type…
Most ferroelectric crystals have their own set of unique characteristics and ammonium sulfate (NH$_4$)$_2$SO$_4$ is no exception. We report on two previously unidentified features in ammonium sulfate: 1) that there are at least two…
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consistency between experimental observations, density functional…
We introduce the quasi-topological electromagnetism which is defined to be the squared norm of the topological 4-form $F\wedge F$. A salient property is that its energy-momentum tensor is of the isotropic perfect fluid with the pressure…
The binding energy of a negatively charged hydrogenic impurity with on- and off-center position in a spherical Gaussian quantum dot was calculated with the configuration interaction method. Our calculations show that $E_b$ is always…
Using the plane-wave pseudopotential method within the framework of density functional theory, Co$_2$MnAl (100), (110), and (111) surfaces with different atomic terminations have been studied in the context of some key spintronics…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
Theoretical approaches to one-dimensional and quasi-one-dimensional quantum rings with a few electrons are reviewed. Discrete Hubbard-type models and continuum models are shown to give similar results governed by the special features of the…
We calculate two-point energy level correlation function in weakly disorderd metallic grain with taking account of localization corrections to the universal random matrix result. Using supersymmetric nonlinear sigma model and exactly…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
We computed by a modified tight binding approximation, the total electronic energy of three different hybrid polymers: $H-SiO_2$, $CH_3-SiO_2$ and $C_6H_5-SiO_2$. We made the hypothesis that the structures of these polymers are amorphous.…
Energy-based models (EBMs) exhibit a variety of desirable properties in predictive tasks, such as generality, simplicity and compositionality. However, training EBMs on high-dimensional datasets remains unstable and expensive. In this…
This paper addresses the regulation and trajectory-tracking problems for two classes of weakly coupled electromechanical systems. To this end, we formulate an energy-based model for these systems within the port-Hamiltonian framework. Then,…
Strong confinement of charges in few electron systems such as in atoms, molecules and quantum dots leads to a spectrum of discrete energy levels that are often shared by several degenerate quantum states. Since the electronic structure is…
Quantum dots (QDs) are applied in a variety of fields ranging from photovoltaics to biomedical imaging. Even the smallest QDs present a complicated potential energy surface characterized by a large set of stationary points. Each local…
In this paper we focus on energy flows in simple quantum systems. This is achieved by concentrating on the quantum Hamilton-Jacobi equation. We show how this equation appears in the standard quantum formalism in essentially three different…
Although electron energy loss near edge structure analysis provides a tool for experimentally probing unoccupied density of states, a detailed comparison with simulations is necessary in order to understand the origin of individual peaks.…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
We present a hardware-validated reference dataset for variational ground-state energy calculations of the hydrogen molecule H\(_2\) on several IBM Quantum processors available in 2026. Using a standardized workflow, we benchmark the impact…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…