Related papers: On Factorization of Molecular Wavefunctions
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
We generalize Schroedinger's factorization method for Hydrogen from the conventional separation into angular and radial coordinates to a Cartesian-based factorization. Unique to this approach, is the fact that the Hamiltonian is represented…
We introduce a pseudo-mass parameterized Schr\"odinger-like alchemical equation which contains nuclear charges as variables, treating nuclear charges, nuclear coordinates and electronic coordinates on the equal footing. The eigenfunctions…
The position operator (defined within Schroedinger representation as usual) becomes meaningless when the usual Born-von Karman periodic boundary conditions are adopted: this fact is at the root of the polarization problem. I show how to…
Shor's factoring algorithm illustrates the potential power of quantum computation. Here we present and numerically investigate a proposal for a compiled version of such an algorithm based on a quantum-wire network exploiting the…
Schr{\"o}dinger noticed in 1952 that a scalar complex wave function can be made real by a gauge transformation. The author showed recently that one real function is also enough to describe matter in the Dirac equation in an arbitrary…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
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…
This paper gives a new perspective on how to solve the second-order linear differential equation written in normal form. Extending the argument of the potential to a complex number leads to solving exactly the Schr\"odinger equation when…
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-…
This is a brief review of the Schrodinger's factorization method and its relations to supersymmetric quantum mechanics and its nonlinear (parastatistical, etc) modifications, self-similar infinite soliton potentials, quantum algebras,…
In a recent paper Cari\~nena et al analyzed a non-polynomial one-dimensional quantum potential representing an oscillator which they argued was intermediate between the harmonic and isotonic oscillators. In particular they proved that it is…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a…
This paper systematically develops the Schr\"odinger formalism that is valid also for gyrotropic media where the material weights $W = \left ( \begin{smallmatrix} \varepsilon & \chi \chi^* & \mu \end{smallmatrix} \right ) \neq \overline{W}$…
A recent article by Lohmiller \& Slotine (Proc.\ R.\ Soc.\ A \textbf{482}: 20250413) claims that the Schr\"odinger equation can be solved exactly using only classical least action and classical fluid density, asserting that this formulation…
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…
A set of factorization energies is introduced, giving rise to a generalization of the Schr\"{o}dinger (or Infeld and Hull) factorization for the radial hydrogen-like Hamiltonian. An algebraic intertwining technique involving such…