Related papers: Atomic effective potentials for starting molecular…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
Double--folded optical $\alpha$--nucleus potentials can be used to calculate elastic scattering cross sections in a wide mass-- and energy region. Because of the systematic behavior of the potential parameters we are able to obtain reliable…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
We discuss the one-body potentials for protons and neutrons obtained from Dirac-Brueckner-Hartree-Fock calculations of neutron-rich matter, in particular their dependence upon the degree of proton/neutron asymmetry. The closely related…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…
Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the…