Let us begin with a precise mathematical definition for purifications.
Definition
Suppose X is a system in a state represented by a density matrix ρ, and ∣ψ⟩ is a quantum state vector of a pair (X,Y) that leaves ρ when Y is traced out:
ρ=TrY(∣ψ⟩⟨ψ∣).
The state vector ∣ψ⟩ is then said to be a purification of ρ.
The pure state ∣ψ⟩⟨ψ∣, expressed as a density matrix rather than a quantum state vector, is also commonly referred to as a purification of ρ when the equation in the definition is true, but we'll generally use the term to refer to a quantum state vector.
The term purification is also used more generally when the ordering of the systems is reversed, when the names of the systems and states are different (of course), and when there are more than two systems.
For instance, if ∣ψ⟩ is a quantum state vector representing a pure state of a compound system (A,B,C), and the equation
ρ=TrB(∣ψ⟩⟨ψ∣)
is true for a density matrix ρ representing a state of the system (A,C), then ∣ψ⟩ is still referred to as a purification of ρ.
For the purposes of this lesson, however, we'll focus on the specific form described in the definition.
Properties and facts concerning purifications, according to this definition, can typically be generalized to more than two systems by re-ordering and partitioning the systems into two compound systems, one playing the role of X and the other playing the role of Y.
Suppose that X and Y are any two systems and ρ is a given state of X.
We will prove that there exists a quantum state vector ∣ψ⟩ of (X,Y) that purifiesρ — which is another way of saying that ∣ψ⟩ is a purification of ρ — provided that the system Y is large enough.
In particular, if Y has at least as many classical states as X, then a purification of this form necessarily exists for every state ρ.
Fewer classical states of Y are required for some states ρ;
in general, rank(ρ) classical states of Y are necessary and sufficient for the existence of a quantum state vector of (X,Y) that purifies ρ.
Consider first any expression of ρ as a convex combination of n pure states, for any positive integer n.
ρ=a=0∑n−1pa∣ϕa⟩⟨ϕa∣
In this expression, (p0,…,pn−1) is a probability vector and ∣ϕ0⟩,…,∣ϕn−1⟩ are quantum state vectors of X.
One way to obtain such an expression is through the spectral theorem, in which case n is the number of classical states of X,p0,…,pn−1 are the eigenvalues of ρ, and ∣ϕ0⟩,…,∣ϕn−1⟩ are orthonormal eigenvectors corresponding to these eigenvalues.
There's actually no need to include the terms corresponding to the zero eigenvalues of ρ in the sum, which allows us to alternatively choose n=rank(ρ) and p0,…,pn−1 to be the non-zero eigenvalues of ρ.
This is the minimum value of n for which an expression of ρ taking the form above exists.
To be clear, it is not necessary that the chosen expression of ρ, as a convex combination of pure states, comes from the spectral theorem — this is just one way to obtain such an expression.
In particular, n could be any positive integer, the unit vectors ∣ϕ0⟩,…,∣ϕn−1⟩ need not be orthogonal, and the probabilities p0,…,pn−1 need not be eigenvalues of ρ.
We can now identify a purification of ρ as follows.
∣ψ⟩=a=0∑n−1pa∣ϕa⟩⊗∣a⟩
Here we're making the assumption that the classical states of Y include 0,…,n−1.
If they do not, an arbitrary choice for n distinct classical states of Y can be substituted for 0,…,n−1.
Verifying that this is indeed a purification of ρ is a simple matter of computing the partial trace, which can be done in the following two equivalent ways.