Related papers: Explicitly correlated wave function for a boron at…
We report results of ab initio calculation of the spin-rotational Hamiltonian parameters including P- and P,T-odd terms for the BaF molecule. The ground state wave function of BaF molecule is found with the help of the Relativistic…
A model for the pionic components of nuclear wave functions is obtained from light front dynamical calculations of binding energies and densities. The pionic effects are small enough to be consistent with measured nuclear di-muon production…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
The contribution of the proton polarizability to the hydrogen hyperfine splitting is evaluated on the basis of modern experimental and theoretical results on the proton polarized structure functions. The value of this correction is equal to…
The negatively charged boron vacancy ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has garnered significant attention among defects in two-dimensional materials. This owes, in part, to its deterministic generation,…
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-…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
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-…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
The hadronic quark structure is investigated in the frame of high energy electron proton scattering. A phenomenological model based on the Born approximation is used to calculate the transition matrix element for the quark system forming…
Calculating the values of nuclear correlation functions is computationally intensive due to the fact that the number of terms in a nuclear wave function scales exponentially with atomic number. To speed up this computation, we represent a…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
Besides the relation between the wave vector $\bm k$ and the complex frequency $\omega$, wave polarization is useful for characterizing the properties of a plasma wave. The polarization of the electromagnetic fields, $\delta \bm E$ and…
Polaron spectral functions are computed for highly doped graphene-on-substrate and other atomically thin graphitic systems using the diagrammatic Monte Carlo technique. The specific aim is to investigate the effects of interaction on…
A charged particle in a magnetic field possesses discrete energy levels associated with particle rotation around the field lines. A bound complex of particles with a nonzero net charge possesses an analogous levels associated with its…
Predictions of cross sections and analyzing powers using g-folding optical potentials for the scattering of 71A MeV 6,8He ions from (polarized) hydrogen are compared with data. A g-folding model in which exchange amplitudes are evaluated…
This article concerns the description of the electron sea of an atomic ion with the Thomas-Fermi model. The normalized ion radius $X$, ionization potential $b$ and electronic binding energy $B$ of the Thomas-Fermi ion are functions of the…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…