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We investigate the eigenstructure of matrix formulations used for modeling scattering processes within materials in transmission electron microscopy. Dynamical scattering is crucial for describing the interaction between an electron wave…
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…
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 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…
We present a systematic numerical approach to compute the eigenmodes and the related eigenfrequencies of a disordered photonic crystal, characterized by small fluctuations of the otherwise periodic dielectric profile. The field eigenmodes…
Isolated electron spins in semiconductor nanostructures are promising qubit candidates for a solid state quantum computer, There have seen truly impressive experimental progresses in the study of single spins in the past two years. In this…
On this article there are presented the main results of the theory of electron phenomena in an unordered condensed matter that can be described as an inhomogeneously deformed crystalline lattice with dislocations. The one-electron effective…
We investigate the angular distribution of photons in the coherent bremsstrahlung process by high-energy electrons in a periodically deformed single crystal with a complex base. The formula for the corresponding differential cross-section…
For the first time, the general nonlinear Schr\"odinger equation is investigated, in which the chromatic dispersion and potential are specified by two arbitrary functions. The equation in question is a natural generalization of a wide class…
The semiclassical Schr\"{o}dinger equation with multiscale and random potentials often appears when studying electron dynamics in heterogeneous quantum systems. As time evolves, the wavefunction develops high-frequency oscillations in both…
Complex bands $\vec{k}^{\perp}(E)$ in a semiconductor crystal, along a general direction $\vec{n}$, can be computed by casting Schr\"odinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice…
The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large crystals is considered in detail. It is incompatible with the…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
The wave-structure of moving electrons is analyzed on a fundamental level by employing a modified de Broglie relation. Formalizing the wave-function $\psi$ in real notation yields internal energy components due to mass oscillations. The…
We discuss the solutions of the Schroedinger equation for piecewise potentials, given by the harmonic oscillator potential for $\vert x\vert >a$ and an arbitrary function for $\vert x\vert <a$, using elementary methods. The study of this…
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)…
Solution of the momentum space Schr\"odinger equation in the case of deformed fields is being addressed. In particular it is shown that a complete set of single particle states which includes bound, resonant and complex continuum states may…
In this study, the Schrodinger equation of a valence electron in a periodic crystal potential is formulated and solved using the elliptic function formalism. The method allows double periodic lattice planes to be represented in the Gauss…