Categories: Physics, Quantum mechanics.

Second quantization

The second quantization is a technique to deal with quantum systems containing a large and/or variable number of identical particles. Its exact formulation depends on whether it is fermions or bosons that are being considered (see Pauli exclusion principle).

Regardless of whether the system is fermionic or bosonic, the idea is to change basis to a set of many-particle wavefunctions known as the Fock states, which are specific members of a Fock space (a special kind of Hilbert space) with a well-defined number of particles.

For a set of NN single-particle energy eigenstates ψk(x)\psi_k(x) and NN identical particles xkx_k, the Fock states are all the wavefunctions which contain nn particles, for nn going from 00 to NN.

In this basis, we define the particle creation operators and particle annihilation operators, which respectively add/remove a particle to/from a given state. In other words, these operators relate the Fock basis states to one another, and are very useful.

The idea is to express states in such a way that the fermionic/bosonic constraints are automatically satisfied, and that the formulas look the same regardless of the number of particles.

Fermions

Fermions need to obey the Pauli exclusion principle, so each state can only contain one particle. In this case, the Fock states are given by:

n=0:∣0,0,0,...⟩n=1:∣1,0,0,...⟩∣0,1,0,...⟩∣0,0,1,...⟩⋯n=2:∣1,1,0,...⟩∣1,0,1,...⟩∣0,1,1,...⟩⋯  ⋮⋮\begin{aligned} \boxed{ \begin{aligned} n &= 0: \qquad \Ket{0, 0, 0, ...} \\ n &= 1: \qquad \Ket{1, 0, 0, ...} \quad \Ket{0, 1, 0, ...} \quad \Ket{0, 0, 1, ...} \quad \cdots \\ n &= 2: \qquad \Ket{1, 1, 0, ...} \quad \Ket{1, 0, 1, ...} \quad \Ket{0, 1, 1, ...} \quad \cdots \\ &\:\:\vdots \qquad \qquad \qquad \vdots \end{aligned} } \end{aligned}

The notation ∣Nα,Nβ,...⟩\Ket{N_\alpha, N_\beta, ...} is shorthand for the appropriate Slater determinants. As an example, take ∣0,1,0,1,1⟩\Ket{0, 1, 0, 1, 1}, which contains three particles aa, bb and cc in states 2, 4 and 5:

∣0,1,0,1,1⟩=Ψ(xa,xb,xc)=13!det⁡ ⁣[ψ2(xa)ψ4(xa)ψ5(xa)ψ2(xb)ψ4(xb)ψ5(xb)ψ2(xc)ψ4(xc)ψ5(xc)]\begin{aligned} \Ket{0, 1, 0, 1, 1} = \Psi(x_a, x_b, x_c) = \frac{1}{\sqrt{3!}} \det\! \begin{bmatrix} \psi_2(x_a) & \psi_4(x_a) & \psi_5(x_a) \\ \psi_2(x_b) & \psi_4(x_b) & \psi_5(x_b) \\ \psi_2(x_c) & \psi_4(x_c) & \psi_5(x_c) \end{bmatrix} \end{aligned}

The creation operator c^α†\hat{c}_\alpha^\dagger and annihilation operator c^α\hat{c}_\alpha are defined to live up to their name: they create or destroy a particle in the state ψα\psi_\alpha. Formally, this means:

c^α†∣...0α...⟩=Jα∣...1α...⟩c^α∣...1α...⟩=Jα∣...0α...⟩\begin{aligned} \boxed{ \begin{aligned} \hat{c}_\alpha^\dagger \Ket{...0_\alpha...} &= J_\alpha \Ket{...1_\alpha...} \\ \hat{c}_\alpha \Ket{...1_\alpha...} &= J_\alpha \Ket{...0_\alpha...} \end{aligned} } \end{aligned}

The factor JαJ_\alpha is sometimes known as the Jordan-Wigner string, and is necessary here to enforce the fermionic antisymmetry, when creating or destroying a particle in the α\alphath state:

Jα=(−1)∑j<αNj\begin{aligned} J_\alpha = (-1)^{\sum_{j < \alpha} N_j} \end{aligned}

So, for example, when creating a particle in state 4 of ∣0,1,1,0,1⟩\Ket{0, 1, 1, 0, 1}, we get the following:

c^4†∣0,1,1,0,1⟩=(−1)0+1+1∣0,1,1,1,1⟩\begin{aligned} \hat{c}_4^\dagger \Ket{0, 1, 1, 0, 1} = (-1)^{0 + 1 + 1} \Ket{0, 1, 1, 1, 1} \end{aligned}

The point of the Jordan-Wigner string is that the order matters when applying the creation and annihilation operators, so, for example:

c^1†c^2∣0,1⟩=c^1†∣0,0⟩=∣1,0⟩c^2c^1†∣0,1⟩=c^2∣1,1⟩=−∣1,0⟩\begin{aligned} \hat{c}_1^\dagger \hat{c}_2 \Ket{0, 1} &= \hat{c}_1^\dagger \Ket{0, 0} = \Ket{1, 0} \\ \hat{c}_2 \hat{c}_1^\dagger \Ket{0, 1} &= \hat{c}_2 \Ket{1, 1} = - \Ket{1, 0} \end{aligned}

In other words, c^1†c^2=−c^2c^1†\hat{c}_1^\dagger \hat{c}_2 = - \hat{c}_2 \hat{c}_1^\dagger, meaning that the anticommutator {c^2,c^1†}=0\{\hat{c}_2, \hat{c}_1^\dagger\} = 0. You can verify for yourself that the general anticommutators of these operators are given by:

{c^α,c^β}=0{c^α†,c^β†}=0{c^α,c^β†}=δαβ\begin{aligned} \boxed{ \begin{aligned} \{\hat{c}_\alpha, \hat{c}_\beta\} &= 0 \\ \{\hat{c}_\alpha^\dagger, \hat{c}_\beta^\dagger\} &= 0 \\ \{\hat{c}_\alpha, \hat{c}_\beta^\dagger\} &= \delta_{\alpha\beta} \end{aligned} } \end{aligned}

Each single-particle state can only contain 0 or 1 fermions, so these operators quench states that would violate this rule. Note that these are scalar zeros:

c^α†∣...1α...⟩=0c^α∣...0α...⟩=0\begin{aligned} \boxed{ \begin{aligned} \hat{c}_\alpha^\dagger \Ket{...1_\alpha...} &= 0 \\ \hat{c}_\alpha \Ket{...0_\alpha...} &= 0 \end{aligned} } \end{aligned}

Finally, as has already been suggested by the notation, they are each other’s adjoint:

⟨...1α...∣c^α†∣...0α...⟩=⟨...0α...∣c^α∣...1α...⟩∗\begin{aligned} \matrixel{...1_\alpha...}{\hat{c}_\alpha^\dagger}{...0_\alpha...} = \matrixel{...0_\alpha...}{\hat{c}_\alpha}{...1_\alpha...}^{*} \end{aligned}

Let us now use these operators to define the number operator N^α\hat{N}_\alpha as follows:

N^α=c^α†c^α\begin{aligned} \boxed{ \hat{N}_\alpha = \hat{c}_\alpha^\dagger \hat{c}_\alpha } \end{aligned}

Its eigenvalue is the number of particles residing in state ψα\psi_\alpha (look at the hats):

N^α∣...Nα...⟩=Nα∣...Nα...⟩\begin{aligned} \hat{N}_\alpha \Ket{... N_\alpha ...} = N_\alpha \Ket{... N_\alpha ...} \end{aligned}

Bosons

Bosons do not need to obey the Pauli exclusion principle, so multiple can occupy a single state. The Fock states are therefore as follows:

n=0:∣0,0,0,...⟩n=1:∣1,0,0,...⟩∣0,1,0,...⟩∣0,0,1,...⟩⋯n=2:∣1,1,0,...⟩∣1,0,1,...⟩∣0,1,1,...⟩⋯   ∣2,0,0,...⟩∣0,2,0,...⟩∣0,0,2,...⟩⋯  ⋮⋮\begin{aligned} \boxed{ \begin{aligned} n &= 0: \qquad \Ket{0, 0, 0, ...} \\ n &= 1: \qquad \Ket{1, 0, 0, ...} \quad \Ket{0, 1, 0, ...} \quad \Ket{0, 0, 1, ...} \quad \cdots \\ n &= 2: \qquad \Ket{1, 1, 0, ...} \quad \Ket{1, 0, 1, ...} \quad \Ket{0, 1, 1, ...} \quad \cdots \\ &\qquad\:\,\, \qquad \Ket{2, 0, 0, ...} \quad \Ket{0, 2, 0, ...} \quad \Ket{0, 0, 2, ...} \quad \cdots \\ &\:\:\vdots \qquad \qquad \qquad \vdots \end{aligned} } \end{aligned}

They must be symmetric under the exchange of two bosons. To achieve this, the Fock states are represented by Slater permanents rather than determinants.

The boson creation and annihilation operators c^α†\hat{c}_\alpha^\dagger and c^α\hat{c}_\alpha are straightforward:

c^α†∣...Nα...⟩=Nα+1 ∣...(Nα ⁣+ ⁣1)...⟩c^α∣...Nα...⟩=Nα ∣...(Nα ⁣− ⁣1)...⟩\begin{gathered} \boxed{ \begin{aligned} \hat{c}_\alpha^\dagger \Ket{... N_\alpha ...} &= \sqrt{N_\alpha + 1} \: \Ket{... (N_\alpha \!+\! 1) ...} \\ \hat{c}_\alpha \Ket{... N_\alpha ...} &= \sqrt{N_\alpha} \: \Ket{... (N_\alpha \!-\! 1) ...} \end{aligned} }\end{gathered}

Applying the annihilation operator c^α\hat{c}_\alpha when there are zero particles in α\alpha quenches the state:

c^α∣...0α...⟩=0\begin{aligned} \boxed{ \hat{c}_\alpha \Ket{...0_\alpha...} = 0 } \end{aligned}

There is no Jordan-Wigner string, and therefore no sign change when commuting. Consequently, these operators satisfy the following commutators:

[c^α,c^β]=0[c^α†,c^β†]=0[c^α,c^β†]=δαβ\begin{aligned} \boxed{ \begin{aligned} [\hat{c}_\alpha, \hat{c}_\beta] &= 0 \\ [\hat{c}_\alpha^\dagger, \hat{c}_\beta^\dagger] &= 0 \\ [\hat{c}_\alpha, \hat{c}_\beta^\dagger] &= \delta_{\alpha\beta} \end{aligned} } \end{aligned}

The constant factors applied by c^α†\hat{c}_\alpha^\dagger and c^α\hat{c}_\alpha ensure that N^α\hat{N}_\alpha keeps the same nice form:

N^α=c^α†c^α\begin{aligned} \boxed{ \hat{N}_\alpha = \hat{c}_\alpha^\dagger \hat{c}_\alpha } \end{aligned}

Operators

In the second quantization, changing between different bases of single-particle states is done in the usual way, where α\alpha and bb need not be in the same basis. Note that ∣0⟩\Ket{0} is the zero-particle Fock state, and ∣α⟩\Ket{\alpha} etc. are one-particle Fock states:

c^b†∣0⟩=∣b⟩=∑α∣α⟩⟨α∣b⟩=∑α⟨α∣b⟩c^α†∣0⟩\begin{aligned} \hat{c}_b^\dagger \Ket{0} = \Ket{b} = \sum_{\alpha} \Ket{\alpha} \inprod{\alpha}{b} = \sum_{\alpha} \inprod{\alpha}{b} \hat{c}_\alpha^\dagger \Ket{0} \end{aligned}

With this, we define the field operators, which create or destroy a particle at a position r\vb{r}:

Ψ^†(r)=∑α⟨α∣r⟩c^α†Ψ^(r)=∑α⟨r∣α⟩c^α\begin{aligned} \boxed{ \hat{\Psi}^\dagger(\vb{r}) = \sum_{\alpha} \inprod{\alpha}{\vb{r}} \hat{c}_\alpha^\dagger \qquad \qquad \hat{\Psi}(\vb{r}) = \sum_{\alpha} \inprod{\vb{r}}{\alpha} \hat{c}_\alpha } \end{aligned}

By the same basis-changing principle, any single-particle (non-interacting) operator V^\hat{V} can be translated to its second-quantized NN-particle version as follows:

V^=∑α,β∣α⟩⟨α∣V^∣β⟩⟨β∣=∑α,β∣c^α†0⟩⟨α∣V^∣β⟩⟨c^β†0∣\begin{aligned} \hat{V} &= \sum_{\alpha, \beta} \ket{\alpha} \matrixel{\alpha}{\hat{V}}{\beta} \bra{\beta} = \sum_{\alpha, \beta} \ket{\hat{c}_\alpha^\dagger 0} \matrixel{\alpha}{\hat{V}}{\beta} \bra{\hat{c}_\beta^\dagger 0} \end{aligned}

We take out the creation operators, which allows us to generalize to multi-particle states:

V^=∑α,β⟨α∣V^∣β⟩c^α†c^β\begin{aligned} \boxed{ \hat{V} = \sum_{\alpha, \beta} \matrixel{\alpha}{\hat{V}}{\beta} \hat{c}_\alpha^\dagger \hat{c}_\beta } \end{aligned}

Where the matrix element ⟨α∣V^∣β⟩\matrixel{\alpha}{\hat{V}}{\beta} is to be evaluated in the normal way:

⟨α∣V^∣β⟩=∫ψα∗(r) V^(r) ψβ(r)dr\begin{aligned} \matrixel{\alpha}{\hat{V}}{\beta} = \int \psi_\alpha^*(\vb{r}) \: \hat{V}(\vb{r}) \: \psi_\beta(\vb{r}) \dd{\vb{r}} \end{aligned}

In the same way, a two-particle interaction operator W^\hat{W} can be rewritten in the form below. Note the ordering of the operators’ subscripts:

W^=∑α,β,γ,δWαβγδ c^α†c^β†c^δc^γ\begin{aligned} \boxed{ \hat{W} = \sum_{\alpha, \beta, \gamma, \delta} W_{\alpha \beta \gamma \delta} \: \hat{c}_\alpha^\dagger \hat{c}_\beta^\dagger \hat{c}_\delta \hat{c}_\gamma } \end{aligned}

Where the constant WαβγδW_{\alpha \beta \gamma \delta} is defined from the single-particle wavefunctions like so:

Wαβγδ≡∬ψα∗(r1) ψβ∗(r2) W(r1,r2) ψγ(r1) ψδ(r2)dr1dr2\begin{aligned} W_{\alpha \beta \gamma \delta} \equiv \iint \psi_\alpha^*(\vb{r}_1) \: \psi_\beta^*(\vb{r}_2) \: W(\vb{r}_1, \vb{r}_2) \: \psi_\gamma(\vb{r}_1) \: \psi_\delta(\vb{r}_2) \dd{\vb{r}_1} \dd{\vb{r}_2} \end{aligned}

References

  1. L.E. Ballentine, Quantum mechanics: a modern development, 2nd edition, World Scientific.