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)…
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…
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…
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…
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…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
The direct solution of the many-particle Schr\"odinger equation is computationally inaccessible for more than very few electrons. In order to surpass this limitation, one of the authors [X. Oriols, Phys. Rev. Lett. 2007, 98 (066803)] has…
Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…
Schrodinger's equation predicts something very peculiar about the electron in the Hydrogen atom: its total energy must be equal to zero. Unfortunately, an analysis of a zero-energy wavefunction for the electron in the Hydrogen atom has not…
Exact solution of Schrodinger equation for the Mie potential is obtained for an arbitrary angular momentum. The energy eigenvalues and the corresponding wavefunctions are calculated by the use of the Nikiforov-Uvarov method. Wavefunctions…
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…
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…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
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…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…