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In quantum mechanics, a density matrix (or density operator) is a matrix that describes an ensemble [1] of physical systems as quantum states (even if the ensemble contains only one system). It allows for the calculation of the probabilities of the outcomes of any measurements performed upon the systems of the ensemble using the Born rule .
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
Spectral density of Wishart-Laguerre ensemble with dimensions (8, 15). A reconstruction of Figure 1 of [7]. The Wishart distribution can be characterized by its probability density function as follows: Let X be a p × p symmetric matrix of random variables that is positive semi-definite. Let V be a (fixed) symmetric positive definite matrix of ...
A Werner state [1] is a × -dimensional bipartite quantum state density matrix that is invariant under all unitary operators of the form . That is, it is a bipartite quantum state ρ A B {\displaystyle \rho _{AB}} that satisfies
The Peres–Horodecki criterion is a necessary condition, for the joint density matrix of two quantum mechanical systems and , to be separable. It is also called the PPT criterion, for positive partial transpose. In the 2×2 and 2×3 dimensional cases the condition is also sufficient.
A graphical intuition of purity may be gained by looking at the relation between the density matrix and the Bloch sphere, = (+), where is the vector representing the quantum state (on or inside the sphere), and = (,,) is the vector of the Pauli matrices.
In probability theory, a probability density function (PDF), density function, or density of an absolutely continuous random variable, is a function whose value at any given sample (or point) in the sample space (the set of possible values taken by the random variable) can be interpreted as providing a relative likelihood that the value of the ...
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