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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 .
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.
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 ...
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 ...
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]
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
Since its implementation, SIESTA has been used by researchers in geosciences, biology, and engineering (extending beyond materials physics and chemistry) and has been applied to a large variety of systems including surfaces, adsorbates, nanotubes, nanoclusters, biological molecules, amorphous semiconductors, ferroelectric films, low-dimensional ...
The kilogram per cubic metre (symbol: kg·m −3, or kg/m 3) is the unit of density in the International System of Units (SI). It is defined by dividing the SI unit of mass , the kilogram , by the SI unit of volume , the cubic metre .