Population analysis of plane-wave electronic structure calculations of bulk materials

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...

The existence of combined electric and magnetic fields that propagate through space as electromagnetic (EM) waves is the most significant prediction of Maxwell's equations. As Maxwell's equations hold in free space, the predicted electromagnetic waves do not require a medium for their propagation. An EM wave comprises an electric field, defined as the force per charge on a stationary charge, and a magnetic field, which is the force per charge on a moving charge.
The EM field is assumed to be a...

Consider a plane wavefront traveling in position x-direction with a constant speed. This wavefront can be utilized to obtain the relationship between electric and magnetic fields with the help of Faraday's law.

Electromagnetic waves can travel in the vacuum as well as in matter. For example light, which is an electromagnetic wave, can travel through air, water, or glass.
Consider the electromagnetic wave passing through a dielectric medium. In such a case, Maxwell's equations get modified. In Ampere's law, ε0 , the dielectric permittivity of free space is replaced with ε, the permittivity of dielectric. Also, the vacuum permeability μ0 is replaced by the permeability of the medium, μ.
Furthermore, the...