Related papers: Wavefunctions for large systems as basis for elect…
The most fundamental response of a solid to a plasma and vice versa is electric. An electric double layer forms with a solid-bound electron-rich region-the wall charge-and a plasma-bound electron-depleted region-the plasma sheath. But it is…
Electromigration, a significant lifetime reliability concern in highperformance integrated circuits, is projected to grow even more important in future heterogeneously integrated systems that will service higher current loads. Today, EM…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
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…
This paper presents a new technique to calculate the evolution of a quantum wavefunction in a chosen spatial basis by minimizing the accumulated action. Introduction of a finite temporal basis reduces the problem to a set of linear…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
Arguments are presented to show that in the case of entangled systems there are certain difficulties in implementing the usual Bohmian interpretation of the wave function in a straightforward manner. Specific examples are given.
Coulomb wave functions are difficult to compute numerically for extremely low energies, even with direct numerical integration. Hence, it is more convenient to use asymptotic formulas in this region. It is the object of this paper to derive…
The main features of the electron structure function method for calculations of the higher order QED radiative effects to polarized deep-inelastic ep-scattering are presented. A new FORTRAN code ESFRAD based on this method was developed. A…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
Four problematic circumstances are considered, involving models which describe dynamical wavefunction collapse toward energy eigenstates, for which it is shown that wavefunction collapse of macroscopic objects does not work properly. In one…
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…
Advantages of introducing the electron structure function (ESF) in electron induced processes are demonstrated. Contrary to the photon structure function it is directly measured in such processes. At present energies a simultaneous analysis…