Density matrix explained

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. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed ensembles (sometimes ambiguously called mixed states). Mixed ensembles arise in quantum mechanics in two different situations:

  1. when the preparation of the systems lead to numerous pure states in the ensemble, and thus one must deal with the statistics of possible preparations, and
  2. when one wants to describe a physical system that is entangled with another, without describing their combined state; this case is typical for a system interacting with some environment (e.g. decoherence). In this case, the density matrix of an entangled system differs from that of an ensemble of pure states that, combined, would give the same statistical results upon measurement.

Density matrices are thus crucial tools in areas of quantum mechanics that deal with mixed ensembles, such as quantum statistical mechanics, open quantum systems and quantum information.

Definition and motivation

The density matrix is a representation of a linear operator called the density operator. The density matrix is obtained from the density operator by a choice of an orthonormal basis in the underlying space. In practice, the terms density matrix and density operator are often used interchangeably.

Pick a basis with states

|0\rangle

,

|1\rangle

in a two-dimensional Hilbert space, then the density operator is represented by the matrix(\rho_) = \left(\begin \rho_ & \rho_ \\\rho_ & \rho_\end \right)= \left(\begin p_ & \rho_ \\\rho^*_ & p_\end \right)

where the diagonal elements are real numbers that sum to one (also called populations of the two states

|0\rangle

,

|1\rangle

). The off-diagonal elements are complex conjugates of each other (also called coherences); they are restricted in magnitude by the requirement that

(\rhoij)

be a positive semi-definite, see below.

In operator language, a density operator for a system is a positive semi-definite, Hermitian operator of trace one acting on the Hilbert space of the system.[2] [3] [4] This definition can be motivated by considering a situation where each pure state

|\psij\rangle

is prepared with probability

pj

, describing an ensemble of pure states. The probability of obtaining projective measurement result

m

when using projectors

\Pim

is given by p(m) = \sum_j p_j \left\langle \psi_j\right| \Pi_m \left|\psi_j\right\rangle = \operatorname \left[\Pi_m \left (\sum_j p_j \left|\psi_j\right\rangle \left\langle \psi_j\right|\right) \right],which makes the density operator, defined as \rho = \sum_j p_j \left|\psi_j \right\rangle \left\langle \psi_j\right|, a convenient representation for the state of this ensemble. It is easy to check that this operator is positive semi-definite, Hermitian, and has trace one. Conversely, it follows from the spectral theorem that every operator with these properties can be written as \sum_j p_j \left|\psi_j\right\rangle \left\langle \psi_j\right| for some states

\left|\psij\right\rangle

and coefficients

pj

that are non-negative and add up to one.[5] However, this representation will not be unique, as shown by the Schrödinger–HJW theorem.

Another motivation for the definition of density operators comes from considering local measurements on entangled states. Let

|\Psi\rangle

be a pure entangled state in the composite Hilbert space

l{H}1 ⊗ l{H}2

. The probability of obtaining measurement result

m

when measuring projectors

\Pim

on the Hilbert space

l{H}1

alone is given by p(m) = \left\langle \Psi\right| \left(\Pi_m \otimes I\right) \left|\Psi\right\rangle = \operatorname \left[\Pi_m \left (\operatorname{tr}_2 \left|\Psi\right\rangle \left\langle \Psi\right| \right) \right],where

\operatorname{tr}2

denotes the partial trace over the Hilbert space

l{H}2

. This makes the operator \rho = \operatorname_2 \left|\Psi\right\rangle\left\langle \Psi\right| a convenient tool to calculate the probabilities of these local measurements. It is known as the reduced density matrix of

|\Psi\rangle

on subsystem 1. It is easy to check that this operator has all the properties of a density operator. Conversely, the Schrödinger–HJW theorem implies that all density operators can be written as

\operatorname{tr}2\left|\Psi\right\rangle\left\langle\Psi\right|

for some state

\left|\Psi\right\rangle

.

Pure and mixed states

A pure quantum state is a state that can not be written as a probabilistic mixture, or convex combination, of other quantum states. There are several equivalent characterizations of pure states in the language of density operators.[6] A density operator represents a pure state if and only if:

|\psi\rangle

with itself, that is, \rho = |\psi \rangle \langle \psi|.

It is important to emphasize the difference between a probabilistic mixture (i.e. an ensemble) of quantum states and the superposition of two states. If an ensemble is prepared to have half of its systems in state

|\psi1\rangle

and the other half in

|\psi2\rangle

, it can be described by the density matrix:

\rho=

12\begin{pmatrix}
1

&0\ 0&1\end{pmatrix},

where

|\psi1\rangle

and

|\psi2\rangle

are assumed orthogonal and of dimension 2, for simplicity. On the other hand, a quantum superposition of these two states with equal probability amplitudes results in the pure state

|\psi\rangle=(|\psi1\rangle+|\psi2\rangle)/\sqrt{2},

with density matrix

|\psi\rangle\langle\psi|=

12\begin{pmatrix}
1

&1\ 1&1\end{pmatrix}.

Unlike the probabilistic mixture, this superposition can display quantum interference.

Geometrically, the set of density operators is a convex set, and the pure states are the extremal points of that set. The simplest case is that of a two-dimensional Hilbert space, known as a qubit. An arbitrary mixed state for a qubit can be written as a linear combination of the Pauli matrices, which together with the identity matrix provide a basis for

2 x 2

self-adjoint matrices:

\rho=

1
2

\left(I+rx\sigmax+ry\sigmay+rz\sigmaz\right),

where the real numbers

(rx,ry,rz)

are the coordinates of a point within the unit ball and

\sigmax= \begin{pmatrix} 0&1\\ 1&0 \end{pmatrix}, \sigmay= \begin{pmatrix} 0&-i\\ i&0 \end{pmatrix}, \sigmaz= \begin{pmatrix} 1&0\\ 0&-1 \end{pmatrix}.

Points with
2
r
x

+

2
r
y

+

2
r
z

=1

represent pure states, while mixed states are represented by points in the interior. This is known as the Bloch sphere picture of qubit state space.

Example: light polarization

An example of pure and mixed states is light polarization. An individual photoncan be described as having right or left circular polarization, described by the orthogonal quantum states

|R\rangle

and

|L\rangle

or a superposition of the two: it can be in any state

\alpha|R\rangle+\beta|L\rangle

(with

|\alpha|2+|\beta|2=1

), corresponding to linear, circular, or elliptical polarization. Consider now a vertically polarized photon, described by the state

|V\rangle=(|R\rangle+|L\rangle)/\sqrt{2}

. If we pass it through a circular polarizer that allows either only

|R\rangle

polarized light, or only

|L\rangle

polarized light, half of the photons are absorbed in both cases. This may make it seem like half of the photons are in state

|R\rangle

and the other half in state

|L\rangle

, but this is not correct: if we pass

(|R\rangle+|L\rangle)/\sqrt{2}

through a linear polarizer there is no absorption whatsoever, but if we pass either state

|R\rangle

or

|L\rangle

half of the photons are absorbed.

Unpolarized light (such as the light from an incandescent light bulb) cannot be described as any state of the form

\alpha|R\rangle+\beta|L\rangle

(linear, circular, or elliptical polarization). Unlike polarized light, it passes through a polarizer with 50% intensity loss whatever the orientation of the polarizer; and it cannot be made polarized by passing it through any wave plate. However, unpolarized light can be described as a statistical ensemble, e. g. as each photon having either

|R\rangle

polarization or

|L\rangle

polarization with probability 1/2. The same behavior would occur if each photon had either vertical polarization

|V\rangle

or horizontal polarization

|H\rangle

with probability 1/2. These two ensembles are completely indistinguishable experimentally, and therefore they are considered the same mixed state. For this example of unpolarized light, the density operator equals

\rho=

1
2

|R\rangle\langleR|+

1
2

|L\rangle\langleL|=

1
2

|H\rangle\langleH|+

1
2

|V\rangle\langleV|=

12\begin{pmatrix}
1

&0\ 0&1\end{pmatrix}.

There are also other ways to generate unpolarized light: one possibility is to introduce uncertainty in the preparation of the photon, for example, passing it through a birefringent crystal with a rough surface, so that slightly different parts of the light beam acquire different polarizations. Another possibility is using entangled states: a radioactive decay can emit two photons traveling in opposite directions, in the quantum state

(|R,L\rangle+|L,R\rangle)/\sqrt{2}

. The joint state of the two photons together is pure, but the density matrix for each photon individually, found by taking the partial trace of the joint density matrix, is completely mixed.

Equivalent ensembles and purifications

See main article: Schrödinger–HJW theorem. A given density operator does not uniquely determine which ensemble of pure states gives rise to it; in general there are infinitely many different ensembles generating the same density matrix.[7] Those cannot be distinguished by any measurement.[8] The equivalent ensembles can be completely characterized: let

\{pj,|\psij\rangle\}

be an ensemble. Then for any complex matrix

U

such that

U\daggerU=I

(a partial isometry), the ensemble

\{qi,|\varphii\rangle\}

defined by

\sqrt{qi}\left|\varphii\right\rangle=\sumjUij\sqrt{pj}\left|\psij\right\rangle

will give rise to the same density operator, and all equivalent ensembles are of this form.

A closely related fact is that a given density operator has infinitely many different purifications, which are pure states that generate the density operator when a partial trace is taken. Let

\rho=\sumjpj|\psij\rangle\langle\psij|

be the density operator generated by the ensemble

\{pj,|\psij\rangle\}

, with states

|\psij\rangle

not necessarily orthogonal. Then for all partial isometries

U

we have that

|\Psi\rangle=\sumj\sqrt{pj}|\psij\rangleU|aj\rangle

is a purification of

\rho

, where

|aj\rangle

is an orthogonal basis, and furthermore all purifications of

\rho

are of this form.

Measurement

Let

A

be an observable of the system, and suppose the ensemble is in a mixed state such that each of the pure states

style|\psij\rangle

occurs with probability

pj

. Then the corresponding density operator equals

\rho=\sumjpj|\psij\rangle\langle\psij|.

The expectation value of the measurement can be calculated by extending from the case of pure states:

\langleA\rangle=\sumjpj\langle\psij|A|\psij\rangle=\sumjpj\operatorname{tr}\left(|\psij\rangle\langle\psij|A\right)=\operatorname{tr}\left(\sumjpj|\psij\rangle\langle\psij|A\right)=\operatorname{tr}(\rhoA),

where

\operatorname{tr}

denotes trace. Thus, the familiar expression

\langleA\rangle=\langle\psi|A|\psi\rangle

for pure states is replaced by

\langleA\rangle=\operatorname{tr}(\rhoA)

for mixed states.

Moreover, if

A

has spectral resolution

A=\sumiaiPi,

where

Pi

is the projection operator into the eigenspace corresponding to eigenvalue

ai

, the post-measurement density operator is given by[9]

\rhoi'=

Pi\rhoPi
\operatorname{tr

\left[\rhoPi\right]}

when outcome i is obtained. In the case where the measurement result is not known the ensemble is instead described by

\rho'=\sumiPi\rhoPi.

If one assumes that the probabilities of measurement outcomes are linear functions of the projectors

Pi

, then they must be given by the trace of the projector with a density operator. Gleason's theorem shows that in Hilbert spaces of dimension 3 or larger the assumption of linearity can be replaced with an assumption of non-contextuality.[10] This restriction on the dimension can be removed by assuming non-contextuality for POVMs as well,[11] [12] but this has been criticized as physically unmotivated.[13]

Entropy

S

of a mixture can be expressed in terms of the eigenvalues of

\rho

or in terms of the trace and logarithm of the density operator

\rho

. Since

\rho

is a positive semi-definite operator, it has a spectral decomposition such that

\rho=style\sumiλi|\varphii\rangle\langle\varphii|

, where

|\varphii\rangle

are orthonormal vectors,

λi\ge0

, and

style\sumλi=1

. Then the entropy of a quantum system with density matrix

\rho

is

S=-\sumiλilnλi=-\operatorname{tr}(\rholn\rho).

This definition implies that the von Neumann entropy of any pure state is zero.[14] If

\rhoi

are states that have support on orthogonal subspaces, then the von Neumann entropy of a convex combination of these states,

\rho=\sumipi\rhoi,

is given by the von Neumann entropies of the states

\rhoi

and the Shannon entropy of the probability distribution

pi

:

S(\rho)=H(pi)+\sumipiS(\rhoi).

When the states

\rhoi

do not have orthogonal supports, the sum on the right-hand side is strictly greater than the von Neumann entropy of the convex combination

\rho

.

Given a density operator

\rho

and a projective measurement as in the previous section, the state

\rho'

defined by the convex combination

\rho'=\sumiPi\rhoPi,

which can be interpreted as the state produced by performing the measurement but not recording which outcome occurred,[15] has a von Neumann entropy larger than that of

\rho

, except if

\rho=\rho'

. It is however possible for the

\rho'

produced by a generalized measurement, or POVM, to have a lower von Neumann entropy than

\rho

.[16]

The von Neumann equation for time evolution

Just as the Schrödinger equation describes how pure states evolve in time, the von Neumann equation (also known as the Liouville–von Neumann equation) describes how a density operator evolves in time. The von Neumann equation dictates that

i\hbar

\operatorname{d
\rho}{\operatorname{d}

t}=[H,\rho]~,

where the brackets denote a commutator.

This equation only holds when the density operator is taken to be in the Schrödinger picture, even though this equation seems at first look to emulate the Heisenberg equation of motion in the Heisenberg picture, with a crucial sign difference:

i\hbar

\operatorname{d
A

(H)

} = -\left[H, A^{(\mathrm{H})}\right] ~,

where

A(H)(t)

is some Heisenberg picture operator; but in this picture the density matrix is not time-dependent, and the relative sign ensures that the time derivative of the expected value

\langleA\rangle

comes out the same as in the Schrödinger picture.[4]

If the Hamiltonian is time-independent, the von Neumann equation can be easily solved to yield

\rho(t)=e-i\rho(0)ei.

For a more general Hamiltonian, if

G(t)

is the wavefunction propagator over some interval, then the time evolution of the density matrix over that same interval is given by

\rho(t)=G(t)\rho(0)G(t)\dagger.

Wigner functions and classical analogies

See main article: Phase-space formulation. The density matrix operator may also be realized in phase space. Under the Wigner map, the density matrix transforms into the equivalent Wigner function,

W(x,p)\stackrel{def

}\ \, \frac \int_^\infty \psi^*(x + y) \psi(x - y) e^ \,dy.

The equation for the time evolution of the Wigner function, known as Moyal equation, is then the Wigner-transform of the above von Neumann equation,

\partialW(x,p,t)
\partialt

=-\{\{W(x,p,t),H(x,p)\}\},

where

H(x,p)

is the Hamiltonian, and

\{\{,\}\}

is the Moyal bracket, the transform of the quantum commutator.

The evolution equation for the Wigner function is then analogous to that of its classical limit, the Liouville equation of classical physics. In the limit of vanishing Planck's constant

\hbar

,

W(x,p,t)

reduces to the classical Liouville probability density function in phase space.

Example applications

Density matrices are a basic tool of quantum mechanics, and appear at least occasionally in almost any type of quantum-mechanical calculation. Some specific examples where density matrices are especially helpful and common are as follows:

\rho=\exp(-\betaH)/Z(\beta)

, where

\beta

is the inverse temperature

(k\rmT)-1

and

H

is the system's Hamiltonian. The normalization condition that the trace of

\rho

be equal to 1 defines the partition function to be

Z(\beta)=tr\exp(-\betaH)

. If the number of particles involved in the system is itself not certain, then a grand canonical ensemble can be applied, where the states summed over to make the density matrix are drawn from a Fock space.[17]

N

electrons filling the

N

single-particle wavefunctions

|\psii\rangle

, then the collection of

N

electrons together can be characterized by a density matrix \sum_^N |\psi_i\rangle \langle \psi_i|.

C*-algebraic formulation of states

It is now generally accepted that the description of quantum mechanics in which all self-adjoint operators represent observables is untenable.[21] For this reason, observables are identified with elements of an abstract C*-algebra A (that is one without a distinguished representation as an algebra of operators) and states are positive linear functionals on A. However, by using the GNS construction, we can recover Hilbert spaces that realize A as a subalgebra of operators.

Geometrically, a pure state on a C*-algebra A is a state that is an extreme point of the set of all states on A. By properties of the GNS construction these states correspond to irreducible representations of A.

The states of the C*-algebra of compact operators K(H) correspond exactly to the density operators, and therefore the pure states of K(H) are exactly the pure states in the sense of quantum mechanics.

The C*-algebraic formulation can be seen to include both classical and quantum systems. When the system is classical, the algebra of observables become an abelian C*-algebra. In that case the states become probability measures.

History

The formalism of density operators and matrices was introduced in 1927 by John von Neumann and independently, but less systematically, by Lev Landau[22] and later in 1946 by Felix Bloch.[23] Von Neumann introduced the density matrix in order to develop both quantum statistical mechanics and a theory of quantum measurements. The name density matrix itself relates to its classical correspondence to a phase-space probability measure (probability distribution of position and momentum) in classical statistical mechanics, which was introduced by Wigner in 1932.

In contrast, the motivation that inspired Landau was the impossibility of describing a subsystem of a composite quantum system by a state vector.

See also

Notes and References

  1. Book: Shankar, Ramamurti . Principles of quantum mechanics . 2014 . Springer . 978-0-306-44790-7 . 2. ed., [19. corrected printing] . New York, NY.
  2. 10.1103/RevModPhys.29.74 . Description of States in Quantum Mechanics by Density Matrix and Operator Techniques . Reviews of Modern Physics . 29 . 1 . 74–93 . 1957 . Fano . U. . 1957RvMP...29...74F .
  3. Book: Holevo, Alexander S. . Alexander Holevo . Statistical Structure of Quantum Theory . Springer . Lecture Notes in Physics . 2001 . 3-540-42082-7. 318268606.
  4. Book: 10.1007/978-1-4614-7116-5_19 . Systems and Subsystems, Multiple Particles . Quantum Theory for Mathematicians . 267 . 419–440 . Graduate Texts in Mathematics . 2013 . Hall . Brian C. . 978-1-4614-7115-8 .
  5. Book: Davidson, Ernest Roy. Reduced Density Matrices in Quantum Chemistry. 1976. Academic Press, London.
  6. Book: Peres, Asher . Asher Peres . . 1995 . Kluwer . 978-0-7923-3632-7 . 901395752.
  7. Kirkpatrick . K. A. . February 2006 . The Schrödinger-HJW Theorem . . 19 . 1 . 95–102 . 10.1007/s10702-006-1852-1 . 0894-9875 . quant-ph/0305068. 2006FoPhL..19...95K . 15995449 .
  8. Ochs. Wilhelm. 1981-11-01. Some comments on the concept of state in quantum mechanics. Erkenntnis. en. 16. 3. 339–356. 10.1007/BF00211375. 119980948. 1572-8420.
  9. Lüders. Gerhart. Gerhart Lüders. 1950. Über die Zustandsänderung durch den Messprozeß. Annalen der Physik. 443. 5–8 . 322. 10.1002/andp.19504430510. 1950AnP...443..322L . Translated by K. A. Kirkpatrick as Lüders. Gerhart. Gerhart Lüders. 2006-04-03. Concerning the state-change due to the measurement process. Annalen der Physik. 15. 9. 663 - 670. quant-ph/0403007. 2006AnP...518..663L. 10.1002/andp.200610207. 119103479.
  10. Andrew M.. Andrew M. Gleason. 1957. Measures on the closed subspaces of a Hilbert space. Indiana University Mathematics Journal. 6. 4. 885–893. 10.1512/iumj.1957.6.56050. 0096113. Gleason. free.
  11. Busch. Paul. Paul Busch (physicist) . 2003. Quantum States and Generalized Observables: A Simple Proof of Gleason's Theorem. Physical Review Letters. 91. 12. 120403. quant-ph/9909073. 10.1103/PhysRevLett.91.120403. 14525351. 2003PhRvL..91l0403B. 2168715.
  12. Caves. Carlton M.. Carlton M. Caves. Fuchs. Christopher A.. Manne. Kiran K.. Renes. Joseph M.. 2004. Gleason-Type Derivations of the Quantum Probability Rule for Generalized Measurements. Foundations of Physics. 34. 2. 193–209. quant-ph/0306179. 10.1023/B:FOOP.0000019581.00318.a5. 2004FoPh...34..193C. 18132256.
  13. Andrzej Grudka . Paweł Kurzyński . Is There Contextuality for a Single Qubit? . Physical Review Letters . 2008 . 100 . 16 . 160401 . 10.1103/PhysRevLett.100.160401. 18518167 . 0705.0181. 2008PhRvL.100p0401G . 13251108 .
  14. Book: Quantum Computing: A Gentle Introduction . Quantum Computing: A Gentle Introduction. Rieffel. Eleanor G.. Polak. Wolfgang H.. 2011-03-04. MIT Press. 978-0-262-01506-6. en. Eleanor Rieffel.
  15. Book: Wilde, Mark M.. Quantum Information Theory. Cambridge University Press. 2017. 978-1-107-17616-4. 2nd. 10.1017/9781316809976.001. 1106.1445. 2515538 . 973404322.
  16. .
  17. Book: Kardar, Mehran . Mehran Kardar . Statistical Physics of Particles . Statistical Physics of Particles . 2007 . . 978-0-521-87342-0 . 860391091.
  18. M. . Schlosshauer . Quantum Decoherence . Physics Reports . 831 . 2019 . 1–57 . 1911.06282 . 10.1016/j.physrep.2019.10.001 . 2019PhR...831....1S. 208006050 .
  19. Granade. Christopher. Combes. Joshua. Cory. D. G.. 2016-01-01. Practical Bayesian tomography. New Journal of Physics. en. 18. 3. 033024. 1509.03770. 10.1088/1367-2630/18/3/033024. 1367-2630. 2016NJPh...18c3024G. 88521187.
  20. Ardila . Luis . Heyl . Markus . Eckardt . André . Measuring the Single-Particle Density Matrix for Fermions and Hard-Core Bosons in an Optical Lattice . Physical Review Letters . 28 December 2018 . 121 . 260401 . 6 . 10.1103/PhysRevLett.121.260401. 30636128 . 2018PhRvL.121z0401P . 1806.08171 . 51684413 .
  21. See appendix,
  22. Book: 10.1016/B978-0-08-010586-4.50007-9 . The Damping Problem in Wave Mechanics (1927). Collected Papers of L.D. Landau . 8–18 . 1965 . 978-0-08-010586-4 .
  23. 10.1007/BF03001661 . Density matrices as polarization vectors . Rendiconti Lincei . 6 . 2 . 123–130 . 1995 . Fano . Ugo . 128081459 .