Related papers: Electronic structure calculations with interpolati…
Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…
In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…
We numerically investigate local defectiveness control of self-assembled diblock copolymer patterns through appropriate substrate design. We use a nonlocal Cahn-Hilliard (CH) equation for the phase separation dynamics of diblock copolymers.…
A general formalism is used to express the long-range potential energies in inverse powers of the separation distance between two like atomic or molecular systems with $P$ symmetries. The long-range molecular interaction coefficients are…
We study inhomogeneous one-dimensional Hubbard systems using the density matrix renormalization group method. Different heterostructures are investigated whose configuration is modeled varying parameters like the on-site Coulomb potential…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
The electron self-energy for long-range Coulomb interactions plays a crucial role in understanding the many-body physics of interacting electron systems (e.g. in metals and semiconductors), and has been studied extensively for decades. In…
We use the Hellman-Feynman (HF) and Hypervirial (HV) theorems, to calculate the perturbative coefficients of the eigenenergies formal series, in the case of the Coulomb potential with a radial linear term and the radial quartic anharmonic…
In this paper, we perform a numerical analysis in frequency domain for various electromagnetic problems based on discrete exterior calculus (DEC) with an arbitrary 2-D triangular or 3-D tetrahedral mesh. We formulate the governing equations…
We show that the exact energy eigenvalues and eigenfunctions of the Schrodinger equation for charged particles moving in certain class of non-central potentials can be easily calculated analytically in a simple and elegant manner by using…
We consider a single impurity atom trapped in a double well (DW) potential created by a dipolar two-soliton molecule in a quasi-one-dimensional geometry. By solving the eigenvalue problem for the impurity atom in the DW potential, we find…
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…
An analysis of the generalized confluent Heun equation $(\alpha_2r^2+\alpha_1r)\,y''+(\beta_2r^2+\beta_1r+\beta_0)\,y'-(\varepsilon_1r+\varepsilon_0)\,y=0$ in $d$-dimensional space, where $\{\alpha_i, \beta_i, \varepsilon_i\}$ are real…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
Bound states of the Hellmann potential, which is a superposition of the attractive Coulomb ($-A/r$) and the Yukawa ($Be^{-Cr}/r$) potential, are calculated by using a generalized pseudospectral method. Energy eigenvalues accurate up to…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
Supercell modelling of an electrical double layer (EDL) at electrified solid-electrolyte interfaces is a challenge. The net polarization of EDLs arising from the fixed chemical composition setup leads to uncompensated EDLs under periodic…