Related papers: Prediction of many-electron wavefunctions using at…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
We study the Schrodinger equation for one-electron atoms in space-times with d >= 4 spatial dimensions where the Gauss law is assumed to be valid. It is shown that there are no normalizable wave functions corresponding to bound states. The…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
We combine Maxwell's equations with Eulers's equation, related to a velocity field of an immaterial fluid, where the density of mass is replaced by a charge density. We come out with a differential system able to describe a relevant…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
This paper addresses the single-valued requirement for quantum wave functions when they are analytically continued in the spatial coordinates. This is particularly relevant for de Broglie-Bohm, hydrodynamic, or stochastic models of quantum…
We report on a direct method to measure the internuclear potential energy curve of diatomic systems. A COLTRIMS reaction microscope was used to measure the squares of the vibrational wave functions of H$_{2}$, He$_{2}$, Ne$_{2}$, and…
Molecular property prediction is a fundamental task in the drug and material industries. Physically, the properties of a molecule are determined by its own electronic structure, which is a quantum many-body system and can be exactly…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
Electrons colliding with spatially fixed ions in strong laser fields are investigated by solving the time-dependent Schr\"odinger equation. Considering first simple one-dimensional model systems, the mechanisms and energy spectra of fast…
We transform the Schr\"odinger wave equation to a nine-parameter Heun-type differential equation. Using our solutions of the latter in [J. Math. Phys. 59 (2018) 113507], we are able to identify the associated potential function, energy…
The dimension of the Hilbert space needed for the description of an interacting electron system increases exponentially with electron number $N$. As pointed out by W. Kohn this exponential wall problem (EWP) limits the concept of…
Recently, the Asymptotic Iteration Method (AIM) was used to calculate the energy spectrum for a short rang three parameter central potential which was introduced by H. Bahlouli and A. D. Alhaidari. The S-orbital wave solution of the…
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…
The process of electron-positron pair creation by a high-energy electron in a medium is analyzed. The spectral distribution over energies of created particles is calculated for the direct and cascade mechanisms of the process. The Coulomb…
The Schrodinger equation for the rotational-vibrational (ro-vibrational) motion of a diatomic molecule with empirical potential functions is solved approximately by means of the Nikiforov-Uvarov method. The approximate ro-vibratinal energy…