Related papers: Prediction of many-electron wavefunctions using at…
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 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 molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Exact analytic solutions to the Schr\"odinger equation for an electron moving in three dimensional potentials have been studied. These solutions can correspond to metals, semiconductors, or insulators. We show that there is an efficient…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
Analytical solutions of the Schrodinger equation are obtained for some diatomic molecular potentials with any angular momentum. The energy eigenvalues and wave functions are calculated exactly. The asymptotic form of the equation is also…
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…
We introduce a new family of trial wave-functions based on deep neural networks to solve the many-electron Schr\"odinger equation. The Pauli exclusion principle is dealt with explicitly to ensure that the trial wave-functions are physical.…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
Using singlet S states of the helium atom as an example, I describe precise calculation of energy levels in few-electron atoms. In particular, a complete set of effective operators is derived which generates O(m*alpha^6) relativistic and…
Single-particle resonance parameters and wave functions in spherical and deformed nuclei are determined through analytic continuation in the potential strength. In this method, the analyticity of the eigenvalues and eigenfunctions of the…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Fully numerical mesh solutions of 2D and 3D 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…
By using the multipolar gauge it is shown that the quantum mechanics of an electrically charged particle moving in a prescribed classical electromagnetic field (wave mechanics) may be expressed in a manner that is gauge invariant, except…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
In the standard formulation of quantum mechanics, one starts by proposing a potential function that models the physical system. The potential is then inserted into the Schr\"odinger equation, which is solved for the wave function, bound…
The trajectory of motion of a scattering electron in the Coulomb potential from the wave function of the Schroedinger equation is presented in two ways, spherical polar coordinates and Temple coordinates, and is compared with each other and…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
The Schr\"odinger equation relates the electron wavefunction and the electric potential, which are emergent physical quantities. At that emergent level, the Schr\"odinger equation is either postulated as a principle of quantum physics or…