Related papers: Prediction of many-electron wavefunctions using at…

Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…

Making an ansatz to the wave function, the exact solutions of the $D$% -dimensional radial Schrodinger equation with some molecular potentials like pseudoharmonic and modified Kratzer potentials are obtained. The restriction on the…

The quark-gluon sea in the hadrons is considered as periodically correlated. Energy levels of Shrodinger equation with harmonic potential is used for describing of the spectrum of hadron masses. In the considered cases the effective…

The electronic Schr\"odinger equation describes the motion of N electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wavefunctions, depend on 3N variables, three spatial…

In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…

A new approach to find exact solutions to one--dimensional quantum mechanical systems is devised. The scheme is based on the introduction of a potential function for the wavefunction, and the equation it satisfies. We recover known…

The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…

An approximation for the unknown two-electron wavefunctions (geminals) of the interacting uniform electron gas is found, starting from the effective screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)]. The…

An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…

This chapter introduces the main ideas and the most important methods for representing the electronic wavefunction through machine learning models. The wavefunction of a N-electron system is an incredibly complicated mathematical object,…

An differential equation for wave functions is proposed, which is equivalent to Schr\"{o}dinger's wave equation and can be used to determine energy-level gaps of quantum systems. Contrary to Schr\"{o}dinger's wave equation, this equation is…

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…

We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…

The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…

We have developed a simple method to solve anharmonic oscillators equations. The idea of our method is mainly based on the partitioning of the potential curve into (n+1) small intervals, solving the Schr\"odinger equation in each…

We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…

Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…

We have implemented a three-dimensional finite element approach, based on tricubic polynomials in spherical coordinates, which solves the Schrodinger equation for scattering of a low energy electron from a molecule, approximating the…

The wavefunction of a particle is obtained from its intermediate states and interaction processes considered as happening concurrently. When the interaction is described by a potential, the energy of the particle is equal to its total…

We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…