Related papers: Electron Charge Density: A Clue from Quantum Chemi…
We study quantum mechanical wavefunctions near highly curved spaces, i.e., black holes. By utilizing the formalism developed by DeWitt, we derive the Schr\"odinger equations in the vicinity of the Schwarzschild and the Reissner-Nordstr\"om…
Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
At the basis of much of computational chemistry is density functional theory, as initiated by the Hohenberg-Kohn theorem. The theorem states that, when nuclei are fixed, nuclear potentials are determined by $1$-electron densities. We recast…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The density of states for a finite or an infinite cluster of scatterers in the case of both electrons and photons can be represented in a general form as the sum over all Krein-Friedel contributions of individual scatterers and a…
Electron scattering is an effective method to study the nuclear structure. For the odd-$A$ nuclei with proton holes in the outmost orbits, we investigate the contributions of proton holes to the nuclear quadrupole moments $Q$ and magnetic…
A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…
The strong Scott conjecture about the electron density at a distance 1/Z from an atomic nucleus of charge $Z$ and its generalization for molecules are proved. The density, suitably scaled, converges to an explicit limiting density as $Z \to…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
The present paper is based upon equations obtained in an earlier paper by the author devoted to a new formulation of quantum electrodynamics. The equations describe the structure of the electron as well as its motion in external fields,…
Interference terms between monopole and quadrupole Coulomb form factors that contribute to the cross-section of electron scattering from polarized nuclei are studied within the plane wave Born approximation. By experimentally exploring the…
Uncertainty relation for photons that overcomes the difficulties caused by the nonexistence of the photon position operator is derived in quantum electrodynamics. The photon energy density plays the role of the probability density in…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
Background: Saturation of nuclear density is a fundamental property of atomic nuclei but in reality, the nuclear internal density distribution is not uniform, e.g., some nuclei are known to have the so-called bubble structure, in which the…