相关论文: Electronic Energy Singularities of Weakly H-bonded…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
We study the dynamical aspects of dark energy in the context of a non-minimally coupled scalar field with curvature and torsion. Whereas the scalar field acts as the source of the trace mode of torsion, a suitable constraint on the torsion…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
In this work the observational constraints on interaction coupling parameter between dynamical dark energy and cold dark matter were obtained using CMB, BAO and SN Ia data. The dark energy in considered models is dynamical and evolution of…
The Helfrich-Canham bending energy is identified with a non-linear sigma model for a unit vector. The identification, however, is dependent on one additional constraint: that the unit vector be constrained to lie orthogonal to the surface.…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
We consider Coulomb blockade oscillations of thermoelectric coefficients of a single electron transistor based on a quantum dot strongly coupled to one of the leads. Analytic expression for the thermopower as a function of temperature $T$…
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…
Using non-equilibrium renormalized perturbation theory to second order in the renormalized Coulomb repulsion, we calculate the lesser $\Sigma^<$ and and greater $\Sigma^>$ self-energies of the impurity Anderson model, which describes the…
The structure depends on the mechanism of hydrolyse and polycondensation in the case sol-gel process used to obtain hybrid polymers containing uniquely covalent bonds. We computed by a tight binding calculation taking into account…
It is considered constraints imposed by the quantum mechanics on the measurement of the density of the electromagnetic energy. First, the energy of the electromagnetic wave and the volume (time) are bound with the Heisenberg uncertainty…
The momentum and energy dependence of the weight distribution in the vicinity of the one-electron spectral-function singular branch lines of the 1D Hubbard model is studied for all values of the electronic density and on-site repulsion $U$.…
The influence of uniaxial single-ion anisotropy -DSz^2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Given a principal bundle $P\to M$ over a Riemannian manifold with compact structure group $G$, let us consider a stationary Yang-Mills connection $A$ with energy $\int_M |F_A|^2\le \Lambda$. If we consider a sequence of such connections…
We report on low-energy electronic structure and electronic correlations of K$_{0.65}$RhO$_2$, studied using high-resolution angle-resolved photoemission spectroscopy (ARPES) technique and density functional theory (DFT) calculations. We…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…