相关论文: A Physically Based Analytical Model to Predict Qua…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Using a recent reformulation of quantum mechanics where the potential function is not required, we are able to obtain the energy spectrum and wave function associated with the infinite square well analytically. Therefore, this work…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
The present paper is comprised of two parts. First, we give a brief survey of the theoretical framework for microscopic nuclear structure calculations starting from a free nucleon-nucleon potential. Then, we present some selected results of…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
The polaron energy and the effective mass are calculated for an electron confined in a finite quantum well constructed of $GaAs/Al_x Ga_{1-x} As$ layers. To simplify the study we suggest a model in which parameters of a medium are averaged…
We compute the partition function and specific heat for a quantum mechanical particle under the influence of a quartic double-well potential non-perturbatively, using the semiclassical method. Near the region of bounded motion in the…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN…
Precise tracking and measurement of the energy carried by the individual magnetohydrodynamic (MHD) modes has important implications and utility in astrophysical and laboratory plasmas. Previously, this was only achievable in limited linear…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
The resulting stationary states and scattering properties of an effective potential brought about by embedding a quantum well in another well are investigated in this work. The composite well system is constructed via a superposition of…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Optimized measurements for the susceptibility, self-energy, as well as three-leg and four-leg vertex functions are introduced for the continuous-time hybridization expansion quantum Monte Carlo solver for the impurity model in presence of a…
A systematic expression quantifying the wave energy skewing phenomenon as a function of the mechanical characteristics of a non-isotropic structure is derived in this study. A structure of arbitrary anisotropy, layering and geometric…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Green-function method. Numerical calculations of the electron self-energy and effective mass for GaAs/AlAs heterostructure are…
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations and on thermodynamic and/or structural observables from…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
In this review we demonstrate how the algebraic Bethe ansatz is used for the calculation of the energy spectra and form factors (operator matrix elements in the basis of Hamiltonian eigenstates) in exactly solvable quantum systems. As…