Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction

Stefan Prager1, Alexander Zech2, Tomasz A Wesolowski2

  • 1Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University , Im Neuenheimer Feld 205A, 69120 Heidelberg, Germany.

Related Concept Videos

Graphs of Polar Equations01:17

Graphs of Polar Equations

The polar coordinate system represents points using a distance from a central point (the pole) and an angle from a reference direction (the polar axis). Unlike rectangular coordinates, polar coordinates are ideal for graphing curves with radial symmetry or periodic behavior.Some general forms of graphs in polar coordinates include the following:Equation of a Circle (Centered at the Pole):A graph where the radius remains constant for all angles traces a circle centered at the pole:Equation of a...
355
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
5.9K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
833
Divergence and Stokes' Theorems01:06

Divergence and Stokes' Theorems

The divergence and Stokes' theorems are a variation of Green's theorem in a higher dimension. They are also a generalization of the fundamental theorem of calculus. The divergence theorem and Stokes' theorem are in a way similar to each other; The divergence theorem relates to the dot product of a vector, while Stokes' theorem relates to the curl of a vector. Many applications in physics and engineering make use of the divergence and Stokes' theorems, enabling us to write...
3.9K
Divergence and Curl of Electric Field01:25

Divergence and Curl of Electric Field

The divergence of a vector is a measure of how much the vector spreads out (diverges) from a point. For example, an electric field vector diverges from the positive charge and converges at the negative charge. The divergence of an electric field is derived using Gauss's law and is equal to the charge density divided by the permittivity of space. Mathematically, it is expressed as
7.4K
Susceptibility, Permittivity and Dielectric Constant01:26

Susceptibility, Permittivity and Dielectric Constant

When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
3.2K