Related papers: Highly accurate wavefunctions for two-electron sys…
We calculate ground and excited electron and hole levels in spherical Si quantum dots inside SiO$_2$ in a multiband effective mass approximation. Luttinger Hamiltonian is used for holes and the strong anisotropy of the conduction electron…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
A study of fermion nodes for spin-polarized states of a few-electron ions and molecules with $s,p,d$ one-particle orbitals is presented. We find exact nodes for some cases of two electron atomic and molecular states and also the first exact…
We introduce Large Electron Model, a single neural network model that produces variational wavefunctions of interacting electrons over the entire Hamiltonian parameter manifold. Our model employs the Fermi Sets architecture, a universal…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several…
Hyperfine structure of the ground $2^{2}S-$states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus we determine the hyperfine structure of the…
We have optimized the zero frequency first hyperpolarizability \beta of a one-dimensional piecewise linear potential well containing a single electron by adjusting the shape of that potential. With increasing numbers of parameters in the…
Any {\it exact} eigenstate with a definite momentum of a many-body Hamiltonian can be written as an integral over a {\it symmetry-broken} function $\Phi$. For two particles, we solve the problem {\it exactly} for all energy levels and any…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
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…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We discuss the use of a region of uniform and constant magnetic field in order to implement a two-state atomic polarizer for an H(2S) beam. We have observed that a device with such field configuration is capable of achieving an efficient…