相关论文: Multidimensional Mesh Approaches to Calculations o…

Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…

We solve the Schr\"odinger equation with a position-dependent mass (PDM) charged particle interacted via the superposition of the Morse and Coulomb potentials and exposed to external magnetic and Aharonov-Bohm (AB) flux fields. The…

Different densities of electromagnetic states inside a one dimensional photonic crystal (1D PC) are studied. Hertz vector formalism is used to calculate Green tensor inside a layered structure, semi-analytically. Based on the obtained Green…

We compute the energy levels of a 2D Hydrogen atom when a constant magnetic field is applied. With the help of a mixed-basis variational method and a genera lization of virial theorem, which consists in scaling the wave function, we…

A novel unified Hamiltonian approach is proposed to solve Maxwell-Schrodinger equation for modeling the interaction between classical electromagnetic (EM) fields and particles. Based on the Hamiltonian of electromagnetics and quantum…

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…

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…

We develop a general methodology for numerical computations of electromagnetic (EM) fields and forces in matter, based on solving the macroscopic Maxwell's equations in real space and adopting the Maxwell Stress Tensor formalism. Our…

Assuming Coulomb-like as well as confining scalar potential, we have solved Shr\"odinger equation perturbatively in $1/m_Q$ with a heavy quark mass $m_Q$. The lowest order equation is examined carefully. Mass levels are fitted with…

In this paper, the energy eigenvalues of the two dimensional hydrogen atom are presented for the arbitrary Larmor frequencies by using the asymptotic iteration method. We first show the energy eigenvalues for the no magnetic field case…

We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…

We implement a total-energy minimization scheme to allow for relaxation of atomic positions in density functional calculations for two-dimensional (2D) systems using a mixed basis set. The basis functions consist of products of 2D plane…

The technique of quantum electrodynamics (QED) calculations of energy levels in the helium atom is reviewed. The calculations start with the solution of the Schr\"odinger equation and account for relativistic and QED effects by perturbation…

We study the behavior of energy levels in two dimensions for exotic atoms, i.e., when a long-range attractive potential is supplemented by a short-range interaction, and compare the results with these of the one- and three-dimensional…

We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…

[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the…

A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original…

Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…

This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…

We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…