Física Matemática
Física Matemática
Física Matemática
Abstract
Notes of lectures given at “Entropy and the Quantum”, a school on
analytic and functional inequalities with applications, Tucson, Arizona,
March 16–20, 2009.
Contents
1 Uncertainty Principles in Quantum Mechanics 2
1.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2 Hardy’s Inequality . . . . . . . . . . . . . . . . . . . . . 3
1.3 Sobolev Inequalities . . . . . . . . . . . . . . . . . . . . 7
1.4 Consequences for Schrödinger Operators . . . . . . . . . 9
2 Lieb-Thirring Inequalities 10
2.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . 10
2.2 The Semiclassical Approximation . . . . . . . . . . . . . 11
2.3 The Sharp Constants . . . . . . . . . . . . . . . . . . . . 11
2.4 The Birman-Schwinger Principle . . . . . . . . . . . . . 12
2.5 Possible Extensions . . . . . . . . . . . . . . . . . . . . . 14
2.6 Kinetic Energy Inequalities . . . . . . . . . . . . . . . . 15
∗
c 2009 by the author. This paper may be reproduced, in its entirety, for non-
commercial purposes.
1
3 Application: The Stability of Matter 16
3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.2 Baxter’s electrostatic inequality . . . . . . . . . . . . . . 17
3.3 Proof of Stability of Matter . . . . . . . . . . . . . . . . 20
3.4 Further Results on Stability of Matter . . . . . . . . . . 21
4 Hardy-Lieb-Thirring Inequalities 21
4.1 Hardy Inequalities with Remainder . . . . . . . . . . . . 22
4.2 Consequences: Hardy-Sobolev and Hardy-Lieb-Thirring
Inequalities . . . . . . . . . . . . . . . . . . . . . . . . . 22
4.3 Application: Stability of Relativistic Matter . . . . . . . 24
References 25
2
with equality if and only if ψ is a centered Gaussian. This inequality
says that ψ can not be localized too close around the origin without
the kinetic energy being big. The proof of (1) can be found in any
standard textbook on quantum mechanics, and we shall not repeat it
here. It uses the fact that [p · a, x · b] = −ia · b for vectors a, b ∈ Cd .
Heisenberg’s uncertainty principle is not very useful in practice,
however. Specifically, while a small value of (ψ, x2 ψ) means that ψ is
localized close to the origin, a large value (ψ, x2 ψ) does not mean it is
spread out. In fact, (ψ, x2 ψ) could be huge even if most of the mass
of ψ is localized around the origin, if only the remaining small part of
the mass is far away.
A more useful way to quantify the localization properties of ψ
around some point (the origin, say) is via Hardy’s and Sobolev’s in-
equality, which we shall discuss next.
(d − 2)2 |ψ(x)|2
|∇ψ(x)|2 = + |x|2−d |∇g(x)|2
4 x2
∂
+ (2 − d)ℜ |x|1−d g(x) g(x) . (3)
∂|x|
3
The last term vanishes after integration over x, since
∂ 1 ∂
ℜ g(x) g(x) = |g(x)|2
∂|x| 2 ∂|x|
and hence the radial integral over |x| vanishes at every fixed angle.
The second term on the right side of (3) is strictly positive, and hence
we arrive at the desired result.
(d − 2)2
−∆ − = |x|d/2−1 ∇|x|2−d ∇|x|d/2−1 . (4)
4x2
The term on the right side is positive, which gives Hardy’s inequality.
It is in fact strictly positive, in the sense that it does not have a zero
eigenvalue. It annihilates the function |x|1−d/2 , but this is not a square-
integrable function. In particular, (2) is strict for any ψ that is not
identically zero.
The fact that the constant (d − 2)2 /4 is sharp can also be easily
seen from (4). For a (otherwise smooth) function that diverges as
|x|1−d/2 at the origin the expectation value of |x|−2 is infinite while
the expectation value of the right side of (4) is finite.
for any 1 ≤ p < d. One writes ψ(x) = |x|(1−d/p) g(x) and uses the
convexity inequality
for vectors a, b ∈ Cd .
4
The operator p = −i∇ thus acts as multiplication by 2πk in momentum
space. p
Note
p that p2 + m2 ≈ m + p2 /(2m) for small |p| (or large m),
2 2
while p + m ≈ |p| for large |p| (or small m). In any case,
p
|p| ≤ p2 + m2 ≤ |p| + m ,
Proof. Write |p| = limt→0 t−1 (1 − e−t|p| ) and use the fact that e−t|p|
has the integral kernel
Γ((d + 1)/2) t
e−t|p| (x, y) = (d+1)/2
.
π (t + |x − y|2 )(d+1)/2
2
5
which we can write as
Z
1 |ψ(x) − ψ(y)|2
(ψ, |p| ψ) = lim 2 dx dy . (8)
ǫ→0 2π R6 (|x − y|2 + ǫ)2
The purpose of ǫ is to avoid the singularity at x = y. The limit ǫ → 0
will be taken at the end of the calculation.
We can write
||x|ψ(x) − |y|ψ(y)|2
|ψ(x) − ψ(y)|2 =
|x| |y|
2 |x| 2 |y|
+ |ψ(x)| 1 − + |ψ(y)| 1 − .
|y| |x|
Hence the integral in (8) can be written as
Z
||x|ψ(x) − |y|ψ(y)|2 dx dy
R6 (|x − y|2 + ǫ)2 |x| |y|
Z
|ψ(x)|2 |x|
+2 1− dx dy .
R6 (|x − y|2 + ǫ)2 |y|
After performing the y angular integration and denoting t = |y|, the
second integral equals
Z Z ∞
t(t − |x|)
8π dx |ψ(x)|2 dt .
R3 0 (|x|2 − t2 )2 + 2ǫ(|x|2 + t2 ) + ǫ2
The t integral is non-negative and converges, as ǫ → 0, to the principle-
value integral Z ∞
t(t − |x|) 1
p.v. 2 2 2
dt = .
0 (|x| − t ) 2|x|
It is tedious but elementary to justify exchanging the x integration and
the ǫ → 0 limit.
We conclude that
Z
2 1
(ψ, |p| ψ) − |ψ(x)|2 dx
π R3 |x|
Z
1 ||x|ψ(x) − |y|ψ(y)|2 dx dy
= lim 2 .
ǫ→0 2π R6 (|x − y|2 + ǫ)2 |x| |y|
Since the right side is positive, this proves (7).
The proofs of Theorems 2 and 1 are very similar. The main idea
is to write ψ(x) = f (x)g(x), with f (x) the formal solution of the
corresponding variational equation, which is f (x) = |x|1−d/2 in the
non-relativistic case and f (x) = |x|(1−d)/2 in the relativistic case. This
procedure is sometimes referred to as ground state substitution.
6
The Hardy inequalities discussed above can be generalized in vari-
ous ways. One is to kinetic energies of the form (−∆)s for s > 0, and
this generalization is straightforward. More involved is the Lp general-
ization (which is (5) for s = 1), in which case one considers expressions
of the form Z
|ψ(x) − ψ(y)|p
dx dy
R2d |x − y|d+ps
for general 0 < s < 1 and 1 ≤ p < d/s. The sharp constants for the
corresponding Hardy inequalities have only been found very recently
in [12].
with Sd = d(d − 2)|Sd |2/d /4. For d = 2 one has, for some S2,p > 0,
−4/(p−2)
(ψ, −∆ ψ) ≥ S2,p kψk2 kψkp2p/(p−2) for all 2 < p < ∞
while for d = 1
(ψ, −∆ ψ) ≥ kψk−2 4
2 kψk∞ .
with Sed = (d − 1)|Sd |1/d /2. For d = 1 one has, for some Se1,p > 0,
√
−2/(p−2)
ψ, −∆ ψ ≥ Se1,p kψk2 kψkp2p/(p−2) for all 2 < p < ∞.
7
Using the powerful tool of symmetric-decreasing rearrange-
ment (see, e.g., [19]), one can actually derive Sobolev’s inequalities
from Hardy’s, except for the value of the optimal constants. In this
sense, Hardy’s inequality is stronger than Sobolev’s. The argument
goes as follows [12].
For a radial, decreasing function ψ,
Z
ψ(x)p dx = kψkpp ≥ ψ(y)p |y|d |Bd |
Rd
8
1.4 Consequences for Schrödinger Operators
If V is a (real-valued) potential that goes to zero at infinity, the spec-
trum of −∆ + V consists of discrete points in (−∞, 0] and the contin-
uum [0, ∞). The infimum of the spectrum is called the ground state
energy, and it is determined by the variational principle
Sd
(ψ, −∆ ψ) ≥ (ψ, |V | ψ) .
kV kd/2
9
E0 > −∞ if V (x)P≥ −(d − 2)2 /(4|x|2 ) − C or, more generally, if
V (x) ≥ − 14 (d − 2)2 i |x − Ri |−2 − C for finitely many distinct points
Ri 6= Rj . We leave the proof of this last statement as an exercise.
After having found conditions on V that guarantee the finiteness
of the ground state energy, we will study sums of powers of all the
negative eigenvalues of Schrödinger operators in the next section.
2 Lieb-Thirring Inequalities
2.1 Introduction
Let E0 ≤ E1 ≤ E2 . . . be the negative eigenvalues of the Schrödinger
operator −∆ + V on L2 (Rd ), with V satisfying the condition (12).
Lieb-Thirring inequalities concern bounds on the moments
X
|Ei |γ
i≥0
10
2.2 The Semiclassical Approximation
Another way to write sum of the negative eigenvalues to the power γ
is X γ
|Ei |γ = Tr − ∆ + V (x) − , (15)
i≥0
where
Z
Γ(γ + 1)
Lscl
γ,d = (2π)
−d
(1 − p2 )γ dp = .
|p|≤1 (4π)d/2 Γ(γ + 1 + d/2)
Note that the factor (2π)−d in front of the integral in (16) is really
Planck’s constant to the power −d; in our units Planck’s constant
equals 2π.
The reason for calling (16) the semiclassical approximation to (15)
is that
Z
γ γ+d/2
lim hd Tr − h2 ∆ + V (x) − = Lsclγ,d V (x)− dx (17)
h→0 Rd
π
L1,3 ≤ √ Lscl
1,3 . (18)
3
We will use this bound in Section 3 in our proof of Stability of Matter.
11
2.4 The Birman-Schwinger Principle
We shall now explain the proof of the LT inequalities (14). For sim-
plicity we restrict our attention to the non-critical cases, i.e., to γ > 0
for d ≥ 2 and γ > 1/2 for d = 1.
Without loss of generality, we assume that V (x) ≤ 0 from now on.
The eigenvalue equation
is equivalent to Z
φ(x) = Ke (x, y)φ(y)dy
Rd
p
where φ(x) = −V (x)ψ(x) and Ke is the Birman-Schwinger ker-
nel p p
Ke (x, y) = −V (x)Ge (x − y) −V (y)
with Z
1
Ge (x − y) = e2πik·(x−y) dk .
Rd (2πk)2 + e
√ √
In one dimension, the√ function Ge equals Ge (x) = e− e|x| /(2 e),
while it is Ge (x) = e− e|x| /(4π|x|) for d = 3.
In other words, −∆ + V having an eigenvalue −e < 0 is equivalent
to Ke having an eigenvalue 1; also the multiplicities coincide. This
fact is known as the Birman-Schwinger principle. The study of
the negative eigenvalues of −∆ + V thus reduces to a study of the
spectrum of the family Ke of compact and positive operators.
From the definition it is obvious that Ke is monotone decreasing
in e. Hence all the eigenvalues λi of Ke are monotone decreasing in e.
These are sketched in Figure 1.
From the figure we easily deduce the fact that the number of
eigenvalues of Ke that are ≥ 1 equals the number of eigenval-
ues of −∆ + V that are ≤ −e ! We shall call this number Ne . For
any m > 0 we thus have the simply but important inequality
Ne ≤ Tr (Ke )m . (19)
For the proof for general m ≥ 1 we refer the reader to [22, 26, 2], [20] or
to the lecture notes by E. Carlen in this volume. For m = 2, however,
12
λ
λ0
1
λ1
λ2
λ3
λ4
e
e2 e1 e0
Tr ABAB ≤ Tr A2 B 2 .
13
Hence we have the upper bound
Z
Ne ≤ Cd,m e−m+d/2 |V (x)|m dx
Rd
Then
Ne (V ) = Ne/2 (V + e/2) ≤ Ne/2 (−We )
and hence
X Z Z −2V (x)
|Ei |γ ≤ γCd,m eγ−1−m+d/2 (−V (x) − e/2)m de dx
i≥0 Rd 0
Z
′
= Cγ,d,m |V (x)|γ+d/2 dx .
Rd
′
For Cγ,d,m to be finite we need d/2 < m < γ + d/2, i.e., γ > 0 and
γ > 1/2 for d = 1. A possible choice is m = (γ + d)/2. This completes
the proof.
14
√
• Fractional Schrödinger operators: One can use −∆ instead
of −∆ for the kinetic energy [5]. The appropriate Lp -norm of the
potential is determined by semiclassics as
√ γ Z
Tr −∆ + V ≤ Kγ,d V (x)γ+d
− dx .
−
A similar result holds for (−∆)s for arbitrary s > 0 and appro-
priate γ.
ψ(x1 , . . . , xi , . . . , xj , . . . , xN ) = −ψ(x1 , . . . , xj , . . . , xi , . . . , xN )
If we choose
V (x) = −c ̺ψ (x)2/d
for some c > 0, we conclude from (22)–(23) that
XN Z
ψ, − ∆j ψ ≥ c − L1,d c1+d/2 ̺ψ (x)1+2/d dx .
j=1 Rd
15
Inequality (24) can be viewed as an uncertainty principle for
many-particle systems. We emphasize that the antisymmetry of ψ is
essential for (24) to hold with an N -independent constant on the right
side. For general ψ, (24) holds only if the right side is multiplied by
N −2/d .
Inequality (24) is equivalent to the LT inequality (14) for γ = 1
in the sense that validity of (24) for all antisymmetric ψ implies (14)
with the corresponding constant L1,d . The demonstration of this fact
is left as an exercise.
The right side of (24), with L1,d replaced by Lscl
1,d , is just the semi-
classical approximation to the kinetic energy of a many-body sys-
tem. To see this, let us calculate the sum of the lowest N eigenvalues of
the Laplacian on a cube of side length ℓ. For large N , boundary condi-
tions are irrelevant, and hence we can use periodic boundary conditions
in which case the eigenvalues of −∆ are just (2πk)2 with k ∈ (Z/ℓ)d .
Replacing sums by integrals the sum of the lowest N eigenvalues is
Z
(2π)2 ℓd |k|2 dk (25)
|k|≤µ
with µ determined by
Z
ℓd dk = N .
|k|≤µ
A simple computation thus shows that for this value of µ (25) equals
!2/d
1+2/d
d 2 d N
ℓ . (26)
d + 2 Lscl1,d (d + 2) ℓd
In a semiclassical approximation, one can estimate the lowest energy
of a system with particle density ̺(x) by (26) replacing N/ℓd by ̺(x)
and integrating over x instead of multiplying by ℓd . One indeed arrives
at the right side of (24) this way, except for the prefactor.
16
The nuclei have charge Z and are located at positions Rj ∈ R3 , j =
1, . . . , M , which are treated as parameters. The electron coordinates
are xi ∈ R3 , i = 1, . . . , N , and ∆i denotes the Laplacian with respect
to xi . Since elections are fermions, the wave functions ψ(x1 , . . . , xN )
are antisymmetric functions of xi ∈ R3 . (For simplicity, we ignore
spin here.)
Let E0 (N, M ) denote the ground state energy of H, i.e.,
E0 (N, M ) ≥ −c(N + M )
for some c > 0. If not, you would not be reading this notes! If the
energy would decrease faster than linearly with the particle number,
bulk matter would not be stable but rather implode; adding two half-
filled glasses of water would release a huge amount of energy.
Why is the energy bounded from below by N + M ? After all, there
are (N + M )2 terms in the Hamiltonian, N M of which are negative. In
other words, why is matter stable? The antisymmetry of the allowed
wave functions ψ turns out to be crucial. Without it, E0 (N, M ) would
decease as −C min{N, M }5/3 for large particle number.
Stability of Matter was first proved by Dyson and Lenard in 1967
[7]. In 1975, Lieb and Thirring [21] gave a very elegant proof, using the
kinetic energy inequalities derived in Section 2.6 and the “no-binding
theorem”in Thomas-Fermi theory.
We shall follow a different route to prove Stability of Matter (due
to Solovej [27]) which is probably the shortest. One uses
• The Lieb-Thirring inequality for d = 3 and γ = 1.
• Baxter’s electrostatic inequality
In the former, the antisymmetry of the wave functions enters. The
latter is a pointwise bound on the total Coulomb potential and has
nothing to do with quantum mechanics. We shall explain it next.
17
R3 , i = 1, . . . , N , j = 1, . . . M , and any Z > 0,
N X
X M X X
Z 1 Z2
− + +
i=1 j=1
|xi − Rj | |xi − xj | |Rk − Rl |
1≤i<j≤N 1≤k<l≤M
N
X 2Z + 1
≥− (28)
i=1
D(xi )
where D(x) = minj |x−Rj | denotes the distance to the nearest nucleus.
This inequality quantifies electrostatic screening. Effectively, an
electron sees only the nearest nucleus. The coefficient 2Z + 1 on the
right side is not sharp. Inequality (6) was later improved by Lieb and
Yau [23] to yield the sharp value Z for x close to one of the nuclei.
The proof of Theorem 6 given here does not follow the original
one in [3]. We shall instead follow a suggestion by Solovej (private
communication) and deduce it from a Lemma by Lieb and Yau [23].
The argument uses essentially only two things:
• The Coulomb potential 1/|x| has positive Fourier transform
• Newton’s theorem, which states that
Z Z Z
f (x) 1 f (x)
dx = f (x)dx + dx
R 3 |x − y| |y| |x|≤|y| |x|≥|y| |x|
Proof of Theorem 6. For a measure µ(dx), let D(µ) denote the elec-
trostatic energy
Z
1 1
D(µ) = µ(dx)µ(dy) .
2 R6 |x − y|
Note that D(µ) ≥ 0 even if µ is not positive; this follows from the fact
the |x|−1 has a positive Fourier transform. Let
X M
Z Z
φ(x) = − + (29)
D(x) j=1 |x − Rj |
denote the Coulomb attraction to all but the nearest nuclei. We shall
first show that
Z X Z2
D(µ) − φ(x)µ(dx) + ≥0 (30)
|Rk − Rl |
1≤k<l≤M
18
The function φ is harmonic, i.e., ∆φ = 0, except on the surfaces
{x : |x − Rk | = |x − Rj | for some k 6= j}. An explicit computation
shows that φ is superharmonic on all of R3 , i.e.,
X XX N M
1 Z
−
|xi − xj | i=1 j=1 |xi − Rj |
1≤i<j≤N
X Z XM Z
1 Z
≥ µi (dx)µj (dy) − µ(dx)
R6 |x − y| j=1 R
3 |x − Rj |
1≤i<j≤N
M Z
X XN
Z 1
= D(µ) − µ(dx) − .
j=1 R3 |x − Rj | d
i=1 i
19
lower bound
N X
X M X X
Z 1 Z2
− + +
i=1 j=1
|xi − Rj | |xi − xj | |Rk − Rl |
1≤i<j≤N 1≤k<l≤M
N Z
X
Z 1
≥− µi (dx) + .
i=1 R3 D(x) di
|x − Rk | ≥ |xi − Rk | − |xi − x| ≥ di − di /2 = di /2 .
In the last step, we used that |xi −Rk | ≥ di by definition, and |xi −x| =
di /2 for x on the sphere centered at xi .
The right side is just a sum of independent one-particle terms! For an-
tisymmetric functions, it is bounded below by the sum of the lowest
N eigenvalues of −∆ − (2Z + 1)/D(x). We can pick a µ > 0 and use
the LT inequality (14) for d = 3 and γ = 1 to obtain
Z 5/2
2Z + 1
H ≥ −µN − L1,3 µ− dx .
R3 D(x) −
20
Theorem 7 (Stability of Matter). On the space of antisymmetric
functions, the Hamiltonian (27) is bounded from below by
π 2/3
H≥− (2Z + 1)2 M 2/3 N 1/3 .
4
Since M 2/3 N 1/3 ≤ N/3 + 2M/3, this yields the desired linear lower
bound on the ground state energy.
4 Hardy-Lieb-Thirring Inequalities
Recall Hardy’s inequalities (2) and (7). For general fractional pow-
ers of the Laplacian, they read
ψ, (−∆)s − Cs,d |x|−2s ψ ≥ 0 (32)
for 0 < s < d/2 and ψ ∈ L2 (Rd ). The sharp constant Cs,d is known to
be [14]
Γ((d + 2s)/4)2
Cs,d = 22s
Γ((d − 2s)/4)2
but there is no optimizer for this inequality. The variational equation
is satisfied for ψ(x) = |x|s−d/2 .
Questions:
• Can (32) be improved by adding a Sobolev term kψk2q on the
right side?
• Do Lieb-Thirring inequalities hold for (−∆)s − Cs,d |x|−2s − V (in
terms of kV kq alone)?
21
Although the second question seems stronger than the first, these two
are actually intimately related. Both answers are Yes, as was proved
in [11]. A simpler proof was obtained by Frank in [9], using an elegant
Lemma of Solovej, Sørensen, and Spitzer [28]. We will follow the latter
route here.
where Z
1 h(q)
th (k) = dq .
h(k) Rd |k − q|d−2s
Hardy’s inequalities (32) follow from this by choosing h(k) = |k|−s−d/2 .
The improvement (33) can be obtained by choosing instead h(k) =
|k|−s−d/2 (1 + λ|k|2(t−s) )−1 for λ > 0 and optimizing over the value of
λ.
22
which is the generalization of (9)–(10) to general fractional Laplacians.
This yields
Corollary 1 (Hardy-Sobolev Inequalities). For ψ ∈ L2 (Rd ), 0 <
s < d/2 and 2 < q < 2∗ := 2d/(d − 2s),
ψ, (−∆)s − Cs,d |x|−2s ψ ≥ Sd,s,q kψk2(1+σ)
q kψk2−2σ
23
4.3 Application: Stability of Relativistic Matter
As in Section 3, we now consider a quantum-mechanical model of N
electrons and M fixed nuclei. Besides the electrostatic Coulomb in-
teraction, the electrons interact with an arbitrary external magnetic
field B = curl A, in which case p has to be replaced by p − A in the
kinetic energy. To take effects of special relativity into account,
we shall also replace the kinetic energy operator −(∇ − iA)2 by the
corresponding (pseudo-)relativistic expression
q
−(∇j − iA)2 + m2 − m .
Note that, for large m, this reduces to −(∇ − iA)2 /(2m) to leading
order.
The resulting many-particle Hamiltonian is then
N q
X
HN,M = −(∇j − iA(xj ))2 + m2 − m + αVN,M ,
j=1
24
for all values of the nuclear coordinates Rj and the magnetic vector
potential A.
Theorem 9 was proved by Lieb and Yau [23] in the non-magnetic
case A = 0, but the more general case of non-zero A was open. One
of the key ingredients in the proof in [10] is the Hardy-Lieb-Thirring
inequality (34) (more precisely, its generalization to include arbitrary
magnetic vector potentials) in the case γ = 1, d = 3 and s = 1/2. In
order to get the explicit bound on the allowed values of α, which barely
covers the physical case α = 1/137, one needs a good bound on the
relevant constant M1,3,1/2 . The ones currently available are not good
enough to cover the physical case. In [10] only the special case of V
being constant inside a ball centered at the origin and +∞ outside the
ball was needed, however. In this special case, a good enough bound
on the corresponding constant was obtained.
Lieb and Yau also showed that inf spec HN,M = −∞ if α > αc for
some some αc > 0 independent of Z. Hence a bound on α is indeed
needed!
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