Related papers: Prediction of many-electron wavefunctions using at…
The hydrogen atom is a system amenable to an exact treatment within Schroedinger's formulation of quantum mechanics according to coordinates in four systems -- spherical polar, paraboloidal, ellipsoidal and spheroconical coordinates; the…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
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…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
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…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
For the electromagnetic interaction of two particles the relativistic quantum mechanics equations are proposed. These equations are solved for the case when one particle has a small mass and moves freely. The initial wave functions are…
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 this paper, the conformable Schrodinger equation for hydrogen atom with given conformable potential is solved. The conformable wave functions and energy levels are obtained, and the traditional energy levels and wave function for…
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 simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
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…
It has been found a simple procedure for the general solution of the time-independent Schr\"odinger equation (SE) with the help of quantization of potential area in one dimension without making any approximation. Energy values are not…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
The electronic Schr\"odinger equation describes the motion of $N$ electrons under Coulomb interaction forces in a field of clamped nuclei. It is proved that its solutions for eigenvalues below the essential spectrum lie in the spectral…