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All you need to know about the Dirac equation

Article  in  Philosophical Magazine · June 2008

DOI: 10.1080/14786430802247171

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 Philosophical Magazine & Philosophical
Author manuscript, published inMagazine Letters
"Philosophical Magazine 88, 18-20 (2008) 2585-2601"
DOI : 10.1080/14786430802247171

Fo
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All you need to know about the Dirac equation

peer-00513915, version 1 - 1 Sep 2010

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Journal: Philosophical Magazine & Philosophical Magazine Letters

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Manuscript ID: TPHM-08-Apr-0117.R1

Journal Selection: Philosophical Magazine

Date Submitted by the

30-May-2008
ev

Author:

Complete List of Authors: Weinberger, Peter; Center for Computational Nanoscience

ie

electronic structure, group theory, magnetism, quantum mechanical

Keywords:
calculation, theoretical

Keywords (user supplied): relativistic quantum mechanics, Dirac equation

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Page 1 of 14 Philosophical Magazine & Philosophical Magazine Letters

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10 All you need to know about the Dirac equation
11
12
13 P. Weinberger
14 Center for Computational Nanoscience
15 Seilerstätte 10/22, A-1010 Vienna, Austria
16
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17 May 30, 2008

18
19
20 Abstract
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21 A very brief introduction is given to all that is needed to appreciate the formal structure of the Dirac
22 equation and why — without destroying this structure — it cannot be reduced to a Paul-Schrödinger type
23 equation.
24
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25
26 1 Introduction
27
28 Since about 30 years I run around in Europe and in the USA and tell everybody in the field that if relativistic
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29 effects are important for a certain physical phenomenon, one has to use the Dirac equation rather than the
30 Pauli-Schrödinger equation. Nearly as long as this I am confronted with the canonical question, but how big are
31 the relativistic effects? Usually whenever this question was posed in the past it was accompanied by a pitiful
32 smile which clearly was intended to indicate that I obviously was addressing something completely irrelevant.
33 The perhaps less sarcastic reply consisted frequently in a friendly statement that I should not worry since all
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34 that is needed is to throw in some spin-orbit interaction. My standard reply, namely the counterquestion of
35 why should I neglect completely Einstein and his special theory of relativity, usually was brushed aside with
36 the comment that we are in solid state physics and not astrophysics. This kind of attitude was (is) perhaps
iew

37 best expressed by Richard Feynman in his Six Not-So-Easy Pieces [1], quoted below:
38 Newton’s Second Law, which we have expressed by the equation
39
40 F = d(mv)/dt ,
41
was stated with the tacit assumption that m is a constant, but we now know that this is not true, and that the
42
43 mass of a body increases with velocity. In Einstein’s corrected formula m has the value
On

44 m0
m= p ,
45 1 − v2 /c2
46
47 where the "rest mass" m0 represents the mass of a body that is not moving and c is the speed of light, which is
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48 about 3.10 5 km.sec −1 or about 186 000 mi.sec −1 .

49 For those who want to learn just enough about it so they can solve problems, that is all there is to the theory
50 of relativity — it just changes Newton’s laws by introducing a correction factor to the mass. From the formula
51 itself it is easy to see that this mass increase is very small in ordinary circumstances. . . .
52 Fortunately for me it turned out that solid state physics nowadays is ruled by nanoscience. And we all know
53 that without relativity there would not be magnetic anisotropies, there would be no perpendicular magnetism.
54 Without relativistic effects the development in information technology would have been minute. Without
55 relativistic effects none of the beautiful GMR devices we have in nearly all daily life devices would make sense.
56 It seems that lately there are only a few colleagues left that intentionally ignore relativistic effects because of
57 not being familiar with a proper treatment of such effects.
58 In this contribution a very short summary of "relativity essentials" will be given. In particular it will be
59 pointed out why a so-called "four-component" theory cannot be reduced to a "two-component" scheme without
60

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 Philosophical Magazine & Philosophical Magazine Letters Page 2 of 14

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7 destroying the inherent algebraic structure that follows from the general postulates of quantum mechanics and
8 Einstein’s (special) theory of relativity. The arguments given are based on two completely different stand-points
9 of view, namely (a) application of group theory and (b) making use of the condition of relativistic covariance.
10 The basics of these arguments are not new, however, I hope it perhaps helps to repeat them yet another time.
11
12
13
2 Minkowski-space
14 Suppose the set of space-time vectors is given by
15
16 M = {xμ } , (1)
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17
18 xμ ≡ (x0 , x1 , x2 , x3 ) = (x0 , xk ) = (ct, r) , (2)
19
20 μ = 0, 1, 2, 3 , k = 1, 2, 3 ,
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21 where x0 = ct is the time component and r = (x1 , x2 , x3 ) the space component of an arbitrary space-time vector
22 xμ . For any arbitrary pair of elements x, y ∈ M the scalar product in M is defined as follows
23
24 3
X 3
X
peer-00513915, version 1 - 1 Sep 2010

xμ y μ = x0 y 0 − xk y k
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25 (x, y) ≡ , (3)
26 μ=0 k=1
27
28 and in particular therefore the norm as
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29
k x k = (x, x) = x0 x0 − (r, r) . (4)
30
31 The metric in M is said to be pseudo-euclidean, since the metric tensor gμν is of the following form
32
33
⎛ ⎞
ev

1 0 0 0 µ ¶
34 ⎜ 0 −1 0 0 ⎟ 1 0
35 ⎜
gμν = ⎝ ⎟ = = g μν . (5)
0 0 −1 0 ⎠ 0 −13
36 0 0 0 −1
iew

37
38 The set M is sometimes also called Minkowski space.
39 In M a vector a is called contravariant (usually denoted by e.g. aμ ) if it ”transforms like a space-time
40 vector” xμ and covariant (usually denoted by, e.g., aμ ) if it transforms like ∂/∂xμ . The transformation of a
41 contravariant vector by means of the metric tensor gμν yields a covariant vector:
42
43 3
X
On

44 aμ = gμν aν ≡ gμν aν , (6)

45 v=0
46
47 while by the opposite procedure a contravariant vector is obtained:
ly

48 3
X
49 aμ = g μν aν ≡ g μν aν . (7)
50 v=0
51
52 It should be noted that in either case a0 = a0 . The implicit summation over repeated indices as indicated in
53 the last two equations is usually called the Einstein sum convention. The product of the metric tensor with
54 itself ½
X3
55 1, ν=μ
56 gμρ g ρν ≡ gμρ g ρν = δμ ν , δμ ν = , (8)
0 , ν 6= μ
ρ=0
57
58 is a unit matrix. A vector aμ is called a space-like vector if its norm aμ aμ < 0 and oppositely a time-like
59 vector if the norm is positive.
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7 Defined in M the gradient can be written as a covariant vector ∂μ ,
8 ∂ ∂ ∂ ∂ ∂ ∂
9 ∂μ ≡ μ
= ( 0, 1, 2, 3) = ( , ∇) , (9)
∂x ∂x ∂x ∂x ∂x ∂ct
10
11 or, as a contravariant vector ∂ μ ,
12 ∂
∂μ = ( , −∇) , (10)
13 ∂ct
14 whereby
15 1 ∂2 1 ∂2
16 ∂μ ∂ μ ≡ ¤ = − ∇ · ∇ = −∆ (11)
c2 ∂t2 c2 ∂t2
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17 usually is called the D’Alembert operator.

18 If A = A(r, t) denotes the vector potential and φ =φ(r, t) the scalar potential then the electromagnetic field
19 can be written as the following contravariant vector Aμ ,
20
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21 Aμ = (φ, A) , (12)
22
23 such that the electric and magnetic field, E and H, respectively, are given by
24
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∂A
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25 E = (Ex , Ey , Ez ) = −∇φ − , (13)

26 ∂x0
27 H = (Hx , Hy , Hz ) = rotA . (14)
28
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29 The so-called electro-magnetic field tensor Fμν , formally written as

30
31 ∂Aν ∂Aμ
Fμν = μ
− , (15)
32 ∂x ∂xν
33
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is an antisymmetric tensor in M , whose elements are given by the components of E and H,

34 ⎛ ⎞
35 0 Ex Ey Ez
36 ⎜ −Ex 0 −Hz Hy ⎟
Fμν = ⎜
⎝ −Ey Hz
⎟ . (16)
−Hx ⎠
iew

37 0
38 −Ez −Hy Hx 0
39
40 The gradient and the electromagnetic field vectors finally can be combined to yield the following four component
41 vector Dμ
42 ∂
Dμ = δμ + ieAμ = ( 0 + ieφ, −∇ + ieA) . (17)
43 ∂x
On

44
45 3 Poincaré and Lorentz transformations
46
47 Poincaré transformations are inhomogeneous (linear transformations that preserve the quadratic form xμ xμ ),
ly

48 i.e., the norm in M . Such a transformation is defined by

49
50 (xμ )0 = Ωμv xυ + aμ , (18)
51 0
52 where (xμ ) is the transformed vector, Ωμv a space-time point operation Ω, which keeps the origin invariant,
0
53 and aμ a translation. If (Ω | a) denotes the operator that maps xμ on (xμ ) ,
54
(Ω | a)xμ = Ωμv xυ + aμ = (xμ )0 , (19)
55
56 then the matrix Ωμv is the representation of the corresponding space-time point operation, whereby matrices
57 like Ωμυ and Ωμν can be obtained by using the metric tensor gμν as follows
58
59 Ωμν = gνρ Ωμρ .
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7 From the condition that the norm has to be left invariant and that the transformations are real, the properties
8 of the matrices Ωμν can be deduced, namely
9 Ω∗μυ = Ωμυ , (20)
10
11 Ωμυ Ωμλ = Ωνμ Ωλμ = δνλ , (21)
12 det | Ωμv | = ±1 . (22)
13
14 The set of operators (Ω/a) forms a group, the so-called Poincaré group,
15 P = {(Ω | a) | (Ω | a)(Ω0 | a0 ) = (ΩΩ0 | Ωa0 + a)} , (23)
16
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17 in which the identity element ( | 0) has the following representation for the pure space-time point operation
18 µ ¶
1 0
19 D( ) = . (24)
0 13
20
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21 Similarly, the pure time-inversion operator (T | 0) and pure space inversion operator (J | 0) are defined by the
22 representations of their corresponding space-time point operations
23 µ ¶ µ ¶
24 −1 0 1 0
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D(T ) = , D(J) = . (25)

0 13 0 −13
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25
26 The set of operator (Ω | a) for which Ω00 > 0, i.e., which preserve the direction of time, forms a subgroup
27 P ⊂ P of index two:
28 00
P = {(Ω | a) | Ω ≥ 0} , (26)
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29
30 since the complement (P − P ) is defined by
31 (P − P ) = { (Ω | a) | (Ω | a) = (Ω | a)(T | 0)} . (27)
32
33 P is called orthochronous Poincaré group, which in turn has a subgroup of index two, namely the so-called
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34 proper orthochronous Poincaré group, P + , which is the set of time conserving transformations for which
35 det | Ωμv | = 1:
00
36 P + = {(Ω | a) | Ω ≥ 0, det | Ωμv | = 1} . (28)
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37
In terms of left cosets, the Poincaré group P ⊃ P ⊃ P + can therefore be written as
38
39 P = {P , (T | 0)P } , (29)
40
41 P = {P + , (J | 0)P + } . (30)
42 These three Poincaré groups contain as corresponding subgroups all those operations for which the translational
43 part is zero, i.e., a = 0:
On

44 L = {(Ω | a)} = {L, (T | 0)L} , (31)

45
L = {L+ , (J | 0)L+ } . (32)
46
47 L is called Lorentz group, L orthochronous Lorentz group and L+ proper orthochronous Lorentz
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48 group.
49 The subset of operators of the Poincaré group that corresponds to pure space translations only also forms a
50 subgroup, the so-called Euclidean group:
51
P ⊃ E = {(Ω | a) | ∀a0 = 0} . (33)
52
53 The corresponding subgroup of the Lorentz group is the familiar Rotation-Inversion group in R3 . It should
54 be appreciated that the above very brief characterization in terms of the left coset representatives (T | 0) and
55 (J | 0) most likely is the most compact way of viewing the general structure of these groups. Specific aspects
56 of group theory, namely in particular representation theory, will also be used in the following sections in order
57 to pin-point the relation between Paul spin matrices and Dirac matrices. For historical reasons it has to be
58 mentioned that of course Dirac in his 1928 paper [2] carefully "checked" the Lorentz invariance of his newly
59 found equation in an extensive separate section.
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7 4 Dirac equation
8
For a single particle of charge e and mass m the relativistic Hamilton function is given by1 , c = 1,
9
p
10 H = eφ + (p − eA)2 + m2 , (34)
11
12 where φ is the scalar potential, A the vector potential and p the momentum. Assuming now in accordance with
13 the postulates of quantum mechanics that the probability density ρ = ψ ∗ ψ is positive definite then it follows
14 immediately that the corresponding Hamilton operator, Ĥ has to be Hermitian, since:
15 Z Z ³ ´
16 ∂ρ 3 i
d x=− ψ ∗ Ĥ ψ − (Ĥ ψ)∗ ψ d3 x = 0 . (35)
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17 ∂t
|{z} ~
18 linear
19
For the sake of simplicity in the following discussion only the Hamilton function in the absence of a field
20
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shall be considered: p
21
H = p2 + m2 . (36)
22
23 Since the lhs of (35) is linear in ∂/∂t ≡ ∂/∂x0 , see in particular Eq. (9), this implies that also Ĥ on the rhs
24 of (35) has to be linear with respect to ∂/∂xk , k = 1, 3, i.e., with respect to components of the momentum
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25 operator p̂. This condition is usually called the condition of relativistic covariance.
26 If one replaces according to the correspondence principle E → i∂/∂t and p → −i∇, i.e.,
27 ³p ´
28 i∂
Ĥ ψ = ψ= p̂2 + m2 ψ , (37)
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29 ∂t
|{z} | {z }
30 linear has to b e linear
31
32 one immediately can see that the condition of linearity cannot be fulfilled in a straightforward manner, since
33 the square root is not a linear operator. As is perhaps less known the Dirac problem [2, 3], but also the problem
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34 of Pauli’s spin theory [4], can be viewed in terms of a special polynomial algebra [13].
35
36 4.1 Polynomial algebras
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37
38 Let P2 (x) be a second order polynomial of the following form
39 X X
P2 (x) = a21 xi xj + a22 x2j , i, j = 1, 2, . . . , m , (38)
40
i6=j j
41
42 where the aij are elements of a symmetric matrix. Consider further that the linear form
43
On

m
X
44
45 L(x) = αj xj (39)
j=1
46
47 satisfies the condition
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48 P2 (x) + L2 (x) = 0 , (40)

49
50 then the set of coefficients {αj } has to satisfy the following properties [13]:
51
52 i=j: [αi , αj ]+ = −2a22 I , (41)
53 i 6= j : [αi , αj ]+ = −a21 I , (42)
54
55 where I denotes the identity element in {αj } and [, ]+ anticommutators. The set of coefficients {αj } is called
56 an associative algebra. Two special cases carry famous names, namely
57
58 a21 = a22 = 0 → [αi , αj ]+ = 0 , (43)
59 1 for a discussion of classical relativistic dynamics see e.g. the book by Messiah [5].
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7 the so-called Grassmann algebra2 and
8 a21 = 0 , a22 = −1 → [αi , αj ]+ = 2δij , (44)
9
10 the so-called Clifford algebra. Comparing now Eq. (37) with Eq. (36) one can see that exactly the case of
11 the Clifford algebra is needed in tackling the problem of the linearization of the square root:
12 v
13 uX
u m 2 Xm
14 t( pj ) = αj pj . (45)
15 j=1 j=1
| {z } | {z }
16
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P2 (p) L(p)
17
18 In the following first the case for m = 2 and 3 (Pauli spin theory) is discussed by considering the smallest groups
19 with Clifford algebraic structure and only then in a similar way the Dirac problem (m = 4) is addressed.
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21
22 4.2 The Pauli groups
23 4.2.1 The Pauli group for m = 2
24
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For m = 2 the smallest set of elements αi that shows group closure [10, 11, 12] is given by
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25
26 (m=2)
27 GP = {±I, ±α1 , ±α2 , ±α1 α2 } . (46)
28
This group is of order 8 and has 5 classes (Ci ), as easily can be found out by using Eq. (44)
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29
30 (m=2)
Table 1: class structure of GP
31
C1 : {I}
32
C2 : {−I}
33
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34 C3 : {±α1 }
35 C4 : {±α2 }
36 C5 : {±α1 α2 }
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37 (m=2)
38 There are therefore 5 irreducible representations (Γi , i = 1, 5) of dimensions ni such that
39 5
X
40 n2i = 8 . (47)
41 i=1
42
(m=2)
43 This implies that 4 irreducible representations (Γi , i = 1, . . . , 4) have to be one-dimensional and one two-
On

44 dimensional. Since one-dimensional representations are commutative, i.e., do not satisfy the conditions of a
45 Clifford algebra, only the two-dimensional representation (Γ5
(m=2)
) is of help. The matrices for this irreducible
46 representation are listed below:
47 µ ¶ µ ¶
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48 (m=2) 1 0 (m=2) 0 1
49 Γ5 (±I) = ± , Γ5 (±α1 ) = ± ,
0 1 1 0
50 µ ¶ µ ¶
51 (m=2) 0 −i (m=2) i 0
Γ5 (±α2 ) = ± , Γ5 (±α1 α2 ) = ± . (48)
52 i 0 0 −i
53 (m=2)
54 Using this set of matrices it is easy to show that it indeed forms a representation of GP and that these
55 matrices are Clifford algebraic. For the case of m = 2 the problem of the linearization of the square root is
56 therefore solved: q µ ¶ µ ¶ µ ¶
2 2 1 0 0 1 0 −i
57 p̂1 + p̂2 = p̂1 + p̂2 . (49)
58 0 1 1 0 i 0
59 2 this is exactly the algebra of creation and annihilation operators for fermions.
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7 4.2.2 The Pauli group for m = 3
8 For m = 3 the smallest set of elements σi forming a group is given by
9
(m=3)
10 GP = {±I, ±α1 , ±α2 , ±α3 , ±α1 α2 , ±α1 α3 , ±α2 α3 , ±α1 α2 α3 } . (50)
11
12 The order of this group is 16. It has 10 classes,
13 Table 2: class structure of GP
(m=3)
14
C1 : {I} C6 : {±α1 α2 }
15
C2 : {−I} C7 : {±α1 α3 }
16
Fo
C3 : {±α1 } C8 : {±α2 α3 }
17
C4 : {±α2 } C9 : {α1 α2 α3 }
18
19 C5 : {±α3 } C10 : {−α1 α2 α3 }
20 and therefore 10 irreducible representations,
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21
10
X
22
23 n2i = 16 , (51)
i=1
24
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25 of which 8 (Γi
(m=3)
, i = 1, 8) are one-dimensional and two (Γi
(m=3)
, i = 9, 10) are two-dimensional. Again only
26 the two-dimensional irreducible representations are Clifford algebraic.
27 For α1 and α2 one can use the same matrix representatives as in the m = 2 case,
28
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29 (m=3) (m=2) (m=3) (m=2)

Γ9 (α1 ) = Γ5 (α1 ) , Γ9 (α2 ) = Γ5 (α2 ) , (52)
30
31 provided that the corresponding matrix for α3 is defined by
32 (m=3) (m=3) (m=3)
33 Γ9 (α3 ) = −iΓ9 (α1 )Γ9 (α2 ) . (53)
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34 (m=3)
The second two-dimensional irreducible representation (Γ10 ) is by the way the complex conjugate represen-
35 (m=3)
36 tation of Γ9 . It is rather easy to proof that these two irreducible representations are indeed non equivalent.
For the m = 3 case the problem of the linearization of the square root reduces therefore to the following
iew

37
38 matrix equation:
39 q
(m=3) (m=3) (m=3) (m=3)
40 p̂21 + p̂22 + p̂23 Γ9 (I) = p̂1 Γ9 (α1 ) + p̂2 Γ9 (α2 ) + p̂3 Γ9 (α3 ) . (54)
41
The matrices µ ¶ µ ¶
42 (m=3) 0 1 (m=3) 0 −i
43 Γ9 (α1 ) ≡ σ1 = , Γ9 (α2 ) ≡ σ2 = ,
On

1 0 i 0
44 µ ¶
45 (m=3) 1 0
Γ9 (α3 ) ≡ σ3 = , (55)
46 0 −1
47 are nothing but the famous Pauli spin matrices, usually - as indicated in the last equation - denoted simply
ly

48 (m=2)
by σ1 , σ2 and σ3 . For m = 2, 3 the corresponding groups, GP and GP
(m=3)
, are called Pauli groups (as
49 indicated by the index P ).
50
51
52 4.3 The Dirac group
53 For m = 4 the following subset of the Clifford algebra forms the smallest group
54
(m=4)
55 GD = {±I, ±αi (i ≤ 4), ±αi αj (i < j), ±αi αj αk (i < j < k) ,
56
57 ±α1 α2 α3 α4 ≡ ±α5 } , (56)
58 where ”traditionally” the elements αi are usually denoted in the literature also by γμ . The order of this group
59 is 32. It has 17 classes,
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6 (m=4)
7 Table 3: class structure of GD
8 C1 : {I}
9 C2 : {−I}
10 C3−6 : {±αi | i ≤ 4}
11 C7−12 : {±αi αj | i < j ≤ 4}
12 C13−16 : {±αi αj αk | i < j < k ≤ 4}
13 C17 : {±α1 α2 α3 α4 }
14
15 and therefore 17 irreducible representations.
(m=4)
16 As easily can be checked in analogy to Eq. (47) 16 of these irreducible representations (Γi , i = 1, . . . , 16)
Fo
(m=4)
17 are one-dimensional and one is four-dimensional (Γ17 ). Again only the matrices of the four-dimensional
18 irreducible representation satisfy the conditions of the Clifford algebra.
19 The following matrices
20 µ ¶
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21 (m=4) 0 σi
Γ17 (αi ) ≡ αi ≡ γi = , i = 1, 2, 3 , (57)
22 σi 0
23 µ ¶
24 I2 0
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(m=4)
Γ17 (α4 ) ≡ β ≡ γ4 = , (58)
ee

25 0 −I 2
26
where the σi are the Pauli spin matrices and I 2 is a two-dimensional unit matrix, are then irreducible rep-
27 (m=4)
28 resentatives of the elements αi ∈ GD . These particular representatives, usually as indicated above simply
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(m=4)
29 by αi and β, are the famous Dirac matrices, GD is called the Dirac group.
30
31 4.4 Relations between the Dirac group & the Pauli groups
32
33 4.4.1 The subgroup structure
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34 (m=4)
The Dirac group GD contains the Pauli groups as subgroups,
35
36 (m=2) (m=3) (m=4)
GP ⊂ GP ⊂ GD , (59)
iew

37
38 (m=2) (m=3) (m=4)
39 whereby GP is a normal subgroup in GP and GD . This implies that in a coset decomposition of
(m=4) (m=2)
40 GD in terms of GP ,
41
(m=4) (m=2) (m=2) (m=2) (m=2)
42 GD = {IGP , α3 GP , α4 GP , α3 α4 GP } , (60)
43
On

44 left and right cosets are identical,

45
(m=2)
46 α3 GP = {±α3 , ±α3 α1 , ±α3 α2 , ±α3 α1 α2 } =
47
(m=2)
ly

48 = {±α3 , ±α1 α3 , ±α2 α3 , ±α1 α2 α3 } = GP α3 , (61)

49 (m=2) (m=4) (m=4)
50 and that GP consists of complete classes of GD , see Table 3, denoted for a moment as Ci (GD ),
51 (m=2) (m=4) (m=4)
52 GP = {C1 (GD ), C2 (GD ) ,
(m=4) (m=4) (m=4) (62)
53 C3 (GD ), C4 (GD ), C5 (GD )} .
54
(m=3) (m=4)
55 It should be noted that GP is not a normal subgroup in GD , since
56
57 (m=4) (m=3) (m=3)
C17 (GD ) = C9 (GD ) ∪ C10 (GD ) . (63)
58
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7 4.4.2 Subduced representations
8 The set of matrices,
9 (m=4)
Γ17 (GP
(m=2)
) ≡ {Γ17
(m=4) (m=2)
(α), ∀α ∈ GP } ,
10
11 and
(m=4) (m=3) (m=4) (m=3)
12 Γ17 (GP ) ≡ {Γ17 (α), ∀α ∈ GP } ,
13 (m=2) (m=3)
of course also forms a representation for GP
and GP ,
respectively, which, however, is reducible. Such
14
representations are called subduced representations. Reducing these two representations (for example by
15
16 means of the orthogonality relation for characters), one finds the following decompositions into irreducible
Fo

17 representations:
(m=4) (m=2) (m=2) (m=2)
18 Γ17 (GP ) = 2Γ5 (GP ) , (64)
19 and
20 (m=4) (m=3) (m=3) (m=3) (m=3) (m=3)
Γ17 (GP ) = Γ9 (GP )+Γ (GP ) ´
rP

21 ³10 ∗ . (65)
(m=3) (m=3) (m=3) (m=3)
22 = Γ9 (GP ) + Γ9 (GP )
23
24
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(m=4) (m=4)
Since the irreducible representation Γ17 of GD always subduces only the group of p the Pauli spin
ee

25
26 matrices (and their complex conjugates), there is no way to linearize properly the square root p2 + m2 for a
27 four-component momentum in terms of 2×2 matrices only! In other words: there is no other ”truly” relativistic
28 description but the one using the Dirac matrices:.
rR

29 ⎛ ⎞1/2
30
31 ⎜ ⎟
I 4 ⎝p̂21 + p̂22 + p̂23 + p̂24 ⎠ = α1 p̂1 + α2 p̂2 + α3 p̂3 + β p̂4 (66)
32 | {z } |{z}
p̂2 m2
33
ev

34 Eq. (66) is nothing but a consequence of the condition of relativistic covariance!

35 (m=4)
It is interesting to note that oppositely by inducing representations of GP from the irreducible repre-
36 (m=2) (m=4)
sentations of the normal subgroup GP ⊂ GP (not shown here) one indeed obtains a 4 dimensional
iew

37
(m=4)
38 irreducible representation, namely Γ17 .
39
40 4.4.3 Fundamental theorem of Dirac matrices
41
42 One can summarize the properties of these three groups very compactly in the below short table:
43
On

44
Table 4: summary of group properties for m ≤ 4
45
46 m Group- # of # of one- # of two- # of four-
47 order classes dim. irreps dim. irreps dim. irreps
2m+1 m2 + 1 2m
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48
49 2 8 5 4 1 0
50 3 16 10 8 2 0
51 4 32 17 16 0 1
52
53
The so-called fundamental theorem of Dirac matrices, namely that a necessary and sufficient condition
54
for a set of 4 matrices γi0 to be Dirac matrices, i.e., to be irreducible and Clifford algebraic, is that they have to
55
be obtained via a similarity transformation W from the matrices in (57,58):
56
57 γi0 = W −1 γi W , i = 1, 4 , (67)
58
59 is in the context of the Dirac group nothing but Schur’s lemma for irreducible representations.
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7 5 Dirac’s original derivation
8
Of course Dirac in his famous paper [2] did not use group theory, nor did he realize that his matrices were
9
Clifford algebraic. He found "his" matrices by trial and error, knowing very well, however, that if quantum
10
mechanics and Einstein’s special theory of relativity were to be compatible at all then only on the condition
11
that the postulates of quantum mechanics had to be fulfilled rigorously.
12
In an appendix of his first paper he introduced also the so-called elimination method in order to arrive
13
14 at expressions that at his time were very much en vogue, namely the Darwin term, the mass-velocity term
15 and the spin-orbit term, the last of which causing so much confusion in the following decades. For matters of
16 completeness his derivation of these terms is reformulated in the following section [6].
Fo

17
18
19
6 The Pauli-Schrödinger equation
20 Considering for matters of simplicity a Dirac-type Hamiltonian for a non-magnetic system, in atomic units
rP

21 (~ = m = 1),
22 H = cα · p + (β − I4 ) c2 + V I4 , (68)
23
24 where c is the speed of light. In making use of the bi-spinor property of the wavefunction3 ,
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ee

25 µ ¶
26 |φi
|ψi = ,
27 |χi
28
rR

29 the corresponding eigenvalue equation,

30 H |ψi = |ψi , (69)
31 can be split into two equations, namely
32
33 cσ · p |χi − V |φi = |φi ,
ev

34 (70)
35 ¡ ¢
36 cσ · p |φi + V − 2c2 |χi = |χi .
iew

37
38 Clearly, the spinor |χi can now be expressed in terms of |φi:
39
|χi = (1/2c) B −1 σ · p |φi , (71)
40
41 ¡ ¢
B = 1 + 1/2c2 ( − V ) , (72)
42
43 leading thus to only one equation for |φi:
On

44 D |φi = ε |φi , (73)

45
D = (1/2) σ · pB −1 σ · p + V . (74)
46
47
6.1 The central field formulation
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48
49 For a central field, V (r) = V (|r|), the operator D in Eq. (74) has the same constants of motion [7, 8, 9] as the
50
corresponding Dirac Hamiltonian, namely the angular momentum operators J2 , Jz , and K = β (1 + σ · L):
51
52 3 because of the block-diagonal form of the Dirac matrix β
53
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55
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8
J2 |φi = j(j + 1) |φi , J2 |χi = j(j + 1) |χi ,
9
10 Jz |φi = μ |φi , Jz |χi = μ |χi ,
11 (1 + σ · L) |φi = κ |φi , (1 + σ · L) |χi = −κ |χi ,
12 1 3 5
13 j = , , , ... ,
2 2 2
14
−j ≤ μ ≤ j ,
15 ½
16 − − 1 ; j = + 1/2
Fo
κ= .
17 ; j = − 1/2
18
19 Their simultaneous eigenfunctions are the so-called spin spherical harmonics [7],
20 X
rP

1
21 |κμi ≡ |Qi = c( ; μ − s, s) | , μ − si Φ(s) ,
22 2
s=±1/2
23 h r̂ | , μ − si = Y ,μ−s (r̂) ,
24 µ ¶ µ ¶
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1 1 1 0
ee

25 Φ( ) = , Φ(− ) = ,
26 2 0 2 1
µ ¶
27 1 (−1) +μ−1/2 1/2 j
28 c( ; μ − s, s) = ,
2 (2j + 1)1/2 m s μ
rR

29
30 where the Y m (r̂) are (complex) spherical harmonics, Φ(± 12 ) the so-called spin eigenfunctions [4] and the c( 12 ; μ−
31 s, s) the famous Clebsch-Gordan coefficients [5], which in turn are related to the Wigner 3j-coefficients [5]. It
32 is important to note that | , μ − si Φ(s) is a tensorial product of functions belonging to different spaces.
33
ev

Because of the constants of motion J2 , Jz , and K = β (1 + σ · L) Eq. (73) is separable with respect to the
34 radial and angular variables, i.e., an eigenfunction of D belonging to a particular eigenspace of these constants
35 of motions is then of the form
36 Rκ (r)
h r | φQ i = h r̂ | Qi , (75)
iew

37 r
38
where the radial amplitudes Rκ (r) are solutions of the following differential equation [2], [6]
39
40 ∙ µ ¶ ¸
1 d2 ( + 1)
41 − 2+ + V (r) − Rκ (r) =
2 dr r2
42
43 1 −2 dV (r) κ
On

B (r) Rκ (r)
44 4c2∙ dr r µ ¶¸
45 1 −1 d2 ( + 1)
+ 2 ( − V (r)) B (r) − 2 + Rκ (r)
46 4c dr r2
47 ∙ ¸
1 dV (r) d
+ 2 B −2 (r)
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48 Rκ (r) . (76)
4c dr dr
49
50 Equation (76) shows a remarkably “physical structure” , namely
51
52 1. For c = ∞ (non-relativistic limit) this equation is reduced to the well-known radial Schrödinger equation.
53
54 2. By approximating the elimination operator B in Eq. (72) by unity (B = 1) the so-called (radial) Pauli-
55 Schrödinger equation is obtained. The terms on the right-hand side of Eq. (76) are then in turn the
56 spin-orbit coupling, the mass velocity term, and the Darwin shift.
57
58 3. For B 6= 1 relativistic corrections in order higher than c−4 , enter, e.g., via the normalization of the
59 wavefunction.
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6
7 4. It should be noted that although all three terms on the right-hand side of Eq. (76) have a prefactor 1/4c2 ,
8 i.e., are of relativistic origin, the only one, however, which explicitly depends on a (relativistic) quantum
9 number, namely κ, is spin-orbit coupling.
10 5. It should be noted in particular that dV /dr, has the unpleasant property of being singular for r → 0.
11
12
13 7 Comparison to the "radial Dirac equation"
14
15 Clearly in the case of a central field also Eq. (69) can be separated using polar coordinates, i.e., using the
16 constants of motion J2 , Jz , and K = β (1 + σ · L),
Fo

17 µ ¶
18 gκ (r) h r̂ | κμi
h r | ψκμ i = , (77)
19 ifκ (r) h r̂ | −κμi
20
rP

21 Pκ (r) Qκ (r)
gκ (r) = , fκ (r) = , (78)
22 r cr
23 where the radial amplitudes Pκ (r) and Qκ (r) are solution of the following differential equation (in atomic
24
peer-00513915, version 1 - 1 Sep 2010

Rydberg units)
ee

25
26 dQκ (r) Qκ (r)
27 =κ − ( − V (r))Pκ (r) , (79)
dr r
28 dPκ (r) Pκ (r) − V (r)
rR

29 = −κ +( + 1)Qκ (r) , (80)

dr r c2
30
31 This radial differential equation has now to be compared to the one corresponding to the Pauli-Schrödinger
32 equation (B(r) = 1, ∀r)
33 ∙µ ¶ ¸
ev

34 d2 ( + 1)
− 2+ + V (r) − Rκ (r) =
35 dr r2
36 1 d(V (r)) κ
Rκ (r)
iew

37 4c2 ∙ dr r µ
38 ¶¸
1 d2 ( + 1)
39 + 2 ( − V (r)) − 2 + Rκ (r)
4c dr r2
40 ∙ ¸
41 1 d(V (r)) d
+ 2 Rκ (r) . (81)
42 4c dr dr
43
On

44 As easily can be seen, Eq. (81) is a second order differential equation, while Eqs. (79) - (80) form a system of
45 coupled first order differential equations.
46 Remembering now that the key requirement for a proper inclusion of relativity into quantum mechanics is
47 the condition of relativistic covariance, see in particular Eqs. (9) - (10), namely the condition of linearity
ly

48 for a relativistic Hamiltonian, see Eq. (37), when using the correspondence principle (one of the postulates of
49 quantum mechanics), then one has to arrive immediately at the conclusion that the Pauli-Schrödinger equation
50 does not meet this requirement. This equation only partially satisfies the postulates of (relativistic)
51 quantum mechanics! It has, however, the big advantage that one immediately can prove that in the non-
52 relativistic limit (c → ∞) the Schrödinger equation is recovered, a fact which is less easy to be seen inspecting
53 the Dirac equation.
54 It is utterly important not to confuse the "large component" gκ (r) in Eq. (77) or for that matter h r | φQ i
55 in Eq. (75) with a corresponding solution of the Schrödinger equation: only in the limit of c → ∞ such a
56 relationship can be established.
57
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7 8 A last remark
8
We all know that nowadays nearly all calculations in solid state physics are performed using Density Functional
9
Theory (DFT), in particular local DFT. For a magnetic system the Kohn-Sham-Dirac Hamiltonian is given by
10
11 H(r) = cα · p + (β − I4 ) c2 + V ef f (r)I4 + βΣz Bzef f (r) , (82)
12
13 where V ef f (r) is the effective potential, Bzef f (r) the effective exchange field and
14
µ ¶
15 σz 0
16 Σz = . (83)
0 σz
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17
18 Because LDFT provides Bzef f (r) only with respect to a fictitious z-axis, in order to evaluate anisotropy energies
19 for example, it is necessary to "rotate" H
20
rP

21 S(R)H(R−1 r)S −1 (R) = H0 (r) , (84)

22
23 where S(R) is a 4 × 4 matrix transforming the Dirac matrices αi , β, and Σi . Since β is a real matrix, it can be
24 shown [10] that S(R) is of block-diagonal form,
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ee

25 µ ¶
26 U (R) 0
S(R) = , (85)
27 0 det[±]U (R)
28
rR

29 where U (R) is a (unimodular) 2 × 2 matrix and det[±] = det[D(3) (R)] is the determinant of D(3) (R), the latter
30 one being the representation of R in R3 . Clearly enough by such a transformation not only βΣz Bzef f (r) is
31 transformed but also cα · p.
32 On the other hand considering a two-component formulation
33
ev

34 H(r) = −∇2 I2 + Ξ + V ef f (r)I2 + σz Bzef f (r) , (86)

35
36 where for matters of simplicity Ξ contains all relativistic correction terms, one easily can see that of course ∇2
is unaffected by any rotation in spin space. This implies that by using a Kohn-Sham-Dirac operator the kinetic
iew

37
38 energy part is properly transformed (a special case of Lorentz group invariance), while in a two-component
39 formulation it is not. Of course the Pauli-Schrödinger and the Dirac Hamiltonian do have different spectra.
40
41
42
9 Summary
43
On

The formal deficiencies of the Pauli-Schrödinger equation discussed above were in the past always my main
44
arguments for insisting to use directly the Dirac equation and not some alternative two-component descriptions.
45
Clearly enough many more things can be said about the Dirac equation, see for example Refs. [5, 9].
46
Nowadays — as it seems — things have changed for very practical reasons as it is much easier to use the Dirac
47
equation in actual calculations then fiddling around with the spin-orbit term in the Pauli-Schrödinger equation.
ly

48
The theoretical description of anisotropic magnetic properties of magnetic nanostructures, even of domain walls
49
would not have been possible without this numerical advantage!
50
51 To my great satisfaction the use of the time-dependent Dirac equation in the presence of an external electro-
52 magnetic field and of the concept of the so-called polarization operator led very recently [14] to a quantum
53 mechanically correct identification of spin currents, spin-transfer, and spin-Hall effects, which in turn hopefully
54 will lead to a completely new stage in spintronics!
55 I very much would like to acknowledge the influence of my former teachers Per-Olov Löwdin (Uppsala,
56 together with Harold MacIntosh), Simon Altmann (Oxford) and Walter Kohn (S. Barbara). While Per-Olov
57 raised my interest in "formal structures", it was Simon, who completely indoctrinated me with group theory as
58 a formal tool to view "structures". And Walter tought me to keep the right distance to my own research.
59
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5
6
7 References
8
[1] R. P. Feynman, Six-Not-So-Easy Pieces, Perseus Books, Cambridge, Massachusetts, 1997.
9
10 [2] P. A. M. Dirac, Proc. Roy. Soc. A117, 610 (1928); Proc. Roy. Soc. A126, 360 (1930).
11
12 [3] P. A. M. Dirac, The Principles of Quantum Mechanics, Oxford University Press (first edition 1930), pa-
13 perback 1981.
14
15 [4] W. Pauli, Die allgemeinen Prinzipien der Wellenmechanik, Handbuch der Physik, Springer-Verlag, Berlin,
16 1933.
Fo

17 [5] A. Messiah, Quantum Mechanics, North Holland Publishing Company, 1969

18
19 [6] F. Rosicky, P. Weinberger, and F. Mark, J. Phys.: Molec. Phys. 9, 2971 (1976).
20
rP

21 [7] E. M. Rose, Relativistic Electron Theory, John Wiley and Sons, 1961.
22
[8] J. D. Bjorken and S. D. Drell, Relativistic Quantum Mechanics, McGraw Hill Inc., 1964
23
24
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[9] L. D. Landau and E. M. Lifschitz, Lehrbuch der Theoretischen Physik, Band IV, Relativistische Quanten-
ee

25 theorie, Akademie Verlag, 1980.

26
27 [10] L. Jansen and M. Boon, Theory of Finite Groups. Applications to Physics, North Holland Publishing
28 Company, 1967.
rR

29
30 [11] S. L. Altmann, Induced Representations in Crystals and Molecules, Academic Press, 1977.
31 [12] S. L. Altmann, Rotation, Quaternions and Double Groups, Oxford University Press 1986.
32
33 [13] I. V. V. Raghavaryulua and N. B. Menon, J. Math. Phys. 11, 3055 (1970).
ev

34
35 [14] A. Vernes, B. L. Gyorffy, and P. Weinberger, Phys. Rev. B 76, 012408 (2007).
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