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DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
For any substance, the number density can be expressed in terms of its amount concentration c (in mol/m 3) as = where N A is the Avogadro constant. This is still true if the spatial dimension unit, metre, in both n and c is consistently replaced by any other spatial dimension unit, e.g. if n is in cm −3 and c is in mol/cm 3 , or if n is in L ...
Density is an intensive property in that increasing the amount of a substance does not increase its density; rather it increases its mass. Other conceptually comparable quantities or ratios include specific density , relative density (specific gravity) , and specific weight .
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The density may be portrayed in terms of an isosurface (isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density. Spin density – The density, ρ spin ( r ), is defined as the difference in electron density formed by electrons of α spin, ρα( r ), and the ...
A special type of area density is called column density (also columnar mass density or simply column density), denoted ρ A or σ. It is the mass of substance per unit area integrated along a path; [ 1 ] It is obtained integrating volumetric density ρ {\displaystyle \rho } over a column: [ 2 ] σ = ∫ ρ d s . {\displaystyle \sigma =\int \rho ...
Projects the electron wave functions and density onto a real-space grid to calculate the Hartree and exchange-correlation potentials and their matrix elements. Besides the standard Rayleigh-Ritz eigenstate method , it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the ...
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3]