9/12/22

ESQC Mathematics
Lecture 1
By Simen Kvaal

About these lectures

What to expect

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Why learn mathematics?

• Quantum chemistry requires
mathematics
• From applications of DFT …
• … to invention of new methods
• Mathematics is fun

About these lectures

• One cannot teach mathematics in 5 hours
• Give a refresher
• Good resources
• Overview of material that is relevant
• Inspiration to learning mathematics back home
• One cannot learn mathematics in 5 hours
• One can get a feeling for concepts, how they are connected
• Learn where to look for information when needed later
• Exercises:
• The math exercises are today!
• Use the lecture notes when needed

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Where to find the material

• All lectures (slides) and lecture notes
available from Dropbox folder
• Lectures also on esqc.org
• https://www.dropbox.com/sh/g1939gg
ypzpu4nu/AAD7JruTlirzUndzWcQvD
xoNa
• Updated all the time

What is mathematics?
Or, what I think it is

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Quote from Wikipedia

• Mathematics (from Ancient Greek μαθημα; máthēma: ‘knowledge, study, learning’) is an area of
knowledge that includes such topics as numbers (arithmetic and number theory), formulas and
related structures (algebra), shapes and the spaces in which they are contained (geometry), and
quantities and their changes (calculus and analysis). Most mathematical activity involves the use
of pure reason to discover or prove the properties of abstract objects, which consist of either
abstractions from nature or—in modern mathematics—entities that are stipulated with certain
properties, called axioms. A mathematical proof consists of a succession of applications of some
deductive rules to already known results, including previously proved theorems, axioms and (in
case of abstraction from nature) some basic properties that are considered as true starting points of
the theory under consideration.

https://en.wikipedia.org/w/index.php?title=Mathematics

The language of science

• Models to describe outcomes of experiment
• Mathematics is the language of these models
• Example: The postulates of quantum mechanics
• Isn’t it strange, that mathematics can accurately describe nature?
• Mathematics today is based in logic
• Logic: self-evident, “not derivable”, we strongly believe it describes
reality

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The foundational crisis of mathematics

• Prior to the 20th century, mathematics was kind of
disconnected.
• Example: The integers described with the Peano
axioms. But there was no description of the integers
based on some “fundamental mathematics”
• A common foundation for mathematics was sought
• Many schools of thought
• Gottlob Frege’s logicism:
• Axiom of schema of comprehension:

• This is false!
Gottlob Frege (1848–1925)

Russell’s paradox (1902)

By a set, we mean any collection of objects — for example the
set of all even integers or the set of all saxophone players in
Brooklyn. The objects that make up a set are called its members
or elements. Sets may themselves be members of sets; for
example the set of all sets of integers has sets as its members.
Most sets are not members of themselves; the set of cats, for
example, is not a member of itself because the set of cats is not a
cat. However, there may be sets that do not belong to
themselves— perhaps, for example, a set containing all sets.
Now, consider the set A of all those sets X such that X is not a
member of X. Clearly, by definition, A is a member of A if and
only if A is not a member of A. So, if A is a member of A, then A
is also not a member of A; and if A is not a member of A, then A
is a member of A. In any case, A is a member of A and A is not a
member of A.

Bertrand Russell in 1957 (from Wikipedia)

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Today
• Crisis is settled (mostly)
• Most common foundation taken to be Zermelo—Fraenkel set theory
(ZF) with axiom of choice (ZFC)
• But there are also others. Not all equivalent.
• ZF: ”Predicate logic with binary relation ∈ for set membership”
• Example: Natural numbers as sets (von Neumann)
• Model of Peano axioms for natural numbers

Natural numbers
• Zero is the empty set

• We are allowed to take unions of sets, so n+1 is defined as

• This gives

• The natural numbers ℕ is defined as the smallest set closed under

”addition of 1” that contains all n

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Now for the mathematics

Set theory and functions

Naïve set theory

• In our lectures, like in most mathematics, we will use naïve set theory
• Sets are specified as
• List of elements

• Conditions on other sets

• Words, descriptions, but be careful!

“cat” is slang for jazz musician

• Cartesian product

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More set operations

• Union of two sets:

• Intersection of two sets:

• Set difference/relative complement:

Functions
• Given two sets S (domain) and T (codomain)
• A function f : S → T is a rule, that to every s ∈ S assigns a unique t ∈ T,
written t = f(s)
• Domain: Possible input S f T
• Codomain: Possible output
• Range: Set of actual outputs
• Surjective/onto: all of T is reached
• Injective/one-to-one: Only one s maps to a given t
• Bijective: Surjective and injective

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Natural numbers

0 1 2 3 4

Integers

-4 -3 -2 -1 0 1 2 3 4

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Rational numbers

-4 -3 -2 -1 0 1 2 3 4

Pythagoras of Samos

To the Pythagorean school, ”everything is

number”. And by number, they meant
rational number.

Real numbers

The real numbers form a complete ordered field:

• Field: Closed under addition and multiplication, and
• every number except 0 has a multiplicative inverse
• Ordered: We always have a ⩽ b or b ⩽ a
• Completeness: Every Cauchy sequence converges to a number in ℝ

There are much more real numbers than natural numbers

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Complex numbers
These numbers
have no use, they
are imaginary

• An algebraic extension of reals

• For z = x + i y :

René Descartes (1596–1650)

Geometric interpretation
• Discovered by the Norwegian
mathematician and cartographer
Caspar Wessel (1797)
• Multiplication rule:

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Fundamental theorem of algebra

Theorem : Fundamental theorem of algebra

p n C n
C C ∈ C n ri ∈ C

p(z) = C(z − r1 )(z − r2 ) · · · (z − rn ).

Recommendations
• YouTube channel of Michael Penn
• YouTube channel Bright Side of Mathematics
• See the Lecture Notes for links and textbook recommendations

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Euclidean space
Vectors and matrices

Tuples of real or complex numbers

Time evoluCon,
magneCc fields
require complex
numbers!

All the variables

of a quantum
chemical
method

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The Schrödinger equation

Matrix
eigen value
equation Bra-ket
notation

Time-
dependent
Schrödinger
eq.

Vectors
• By elementwise addition and scalar multiplication, we obtain a vector
space
• By introducing an inner product we obtain an inner product space –
Euclidean space

x+y
y
x

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Definition : Euclidean space

F R C Fn n F x = (x1 , · · · , xn )
x, y ∈ Fn

x + y ∈ Fn , (x + y)i = xi + yi ,

1≤i≤n α∈F

αx ∈ Fn , (αx)i = αxi .

!
#x, y$ = x̄ · y = x̄i yi ∈ F
i

"
%y% = #x, x$ ∈ R.

Definition : Standard basis

Fn {ei | 1 ≤ i ≤ n}

(ei ) j = δi j ,

   
1 0
0 1
e1 =  .  , e2 =  .  ,
 ..   .. 
   
0 0

x ∈ Fn
n
'
x= xi ei .
i=1

xi = #ei , x$ .

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Example: inner product with std basis

Example: Norm of vector

All vectors
witn norm r
r

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Example: scalar multilpication

x+y
y
x

Linear operators/transformations
Definition : Linear operator

A : Fn → Fm A

A(x + y) = A(x) + A(y),

A(αx) = αA(x).

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Examples
• Rotations
• Reflections
• Scaling along some axis
• Any combination of linear
operations!

Linear operators and matrices

• A linear operator over Euclidean space is determined by a matrix

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End of lecture 1
• That’s it for today!

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