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The term is also used, even more specifically, to mean a "monochromatic" or sinusoidal plane wave: a travelling plane wave whose profile () is a sinusoidal function. That is, (,) = (() +) The parameter , which may be a scalar or a vector, is called the amplitude of the wave; the scalar coefficient is its "spatial frequency"; and the scalar is its "phase shift".
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2]
A plane wave is an important mathematical idealization where the disturbance is identical along any (infinite) plane normal to a specific direction of travel. Mathematically, the simplest wave is a sinusoidal plane wave in which at any point the field experiences simple harmonic motion at one frequency.
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. [1] [2] [3] It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation.
The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf ( Plane-Wave Self-Consistent Field ) is a set of programs for electronic structure calculations within DFT and density functional perturbation theory, using plane wave basis sets and pseudopotentials .
Because this is a plane wave, each blue vector, indicating the perpendicular displacement from a point on the axis out to the sine wave, represents the magnitude and direction of the electric field for an entire plane that is perpendicular to the axis. Represented in the second illustration is a circularly polarized, electromagnetic plane wave ...
The simplest approach is to focus on the description in terms of plane matter waves for a free particle, that is a wave function described by =, where is a position in real space, is the wave vector in units of inverse meters, ω is the angular frequency with units of inverse time and is time.