Related papers: Correct form of the electron wavefunction in perio…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
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…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
The band gap, a key concept in solid-state physics, is traditionally explained by the Bragg diffraction of electron waves in the periodic potential of a crystal. Although widely accepted, this framework raises fundamental issues in…
Bloch wavefunctions are used to derive dispersion relations for water wave propagation in the presence of an infinite array of periodically arranged surface scatterers. For one dimensional periodicity (stripes), band gaps for wavevectors in…
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…
The Bloch theorem mathematically proves that in a periodic crystal, electrons can acquire a negative mass. The present work aims to provide a physical understanding for why this is so. We successively analyze the consequences of the 3-fold…
The theoretical foundations of quantum mechanics and de Broglie-Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
A method is proposed to find the wave function of an electron moving infinitely in the field of an arbitrary 1D layer structure with two different homogeneous semi-infinite boundaries. It is shown that in general the problem reduces to…
An exact analytical expression is derived for Bloch states in three dimensions, based on the only assumption that the electronic wavefunction can be expanded in terms of Gaussian type orbitals. The resulting expression features…
The theoretical foundations of quantum mechanics and de Broglie--Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
We study the dynamics of electrons in crystalline solids in the presence of inhomogeneous external electric and magnetic fields. We present a manifestly gauge-invariant operator-based approach without relying on a semiclassical wavepacket…
For a quantum state, or classical harmonic normal mode, of a system of spatial periodicity "R", Bloch character is encoded in a wavevector "K". One can ask whether this state has partial Bloch character "k" corresponding to a finer scale of…
A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…
The problem of a single electron in a magnetic field is revisited from first principles. It is shown that the standard quantization, used by Landau, is inconsistent for this problem, whence Landau's wave functions spontaneously break the…
We show that inelastic scattering leads to a collapse of the wave function within standard evolution through the Schroedinger equation, whereas elastic scattering will not collapse the wave function. Specifically, we find that the initial…
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-…
Two essential shortcomings of the axiomatics of wave mechanics are revealed, which make its consistent interpretation impossible. The first is that the standard formulation of the superposition principle contradicts the exact solutions of…
The dimension of the Hilbert space needed for the description of an interacting electron system increases exponentially with electron number $N$. As pointed out by W. Kohn this exponential wall problem (EWP) limits the concept of…
The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman)…