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Hello, bonjour, salamatsizbe, dobry den,

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welcome to the sixth tutorial of Statistical Mechanics: Algorithms and Computations,

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from the Physics Department of Ecole Normale Superieure.

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In this week's lecture and homework

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action was all about the Levy quantum path

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one-dimensional geometrical object

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that are easy to sample

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yet that carry a profound message.

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They lend a geometrical interpretation to the Heisenberg uncertainty principle:

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at high temperature and high energy

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a particle is at position x with probability rho(x, x, beta)

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the quantum path connecting x to x

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has no fluctuations and the particle is really located at x.

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Likewise, the density matrix

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has no off-diagonal part
Likewise, the density matrix

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has no off-diagonal part

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In contrast, at low temperature

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the particle is uncertain in its position x

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as the quantum path

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fluctuates wildly from x to  x, for beta being large

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This is also mirrored in the large off-diagonal part of the density matrix

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In this tutorial, we touch on the second pillar

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of quantum statistical mechanics, besides the Heisenberg uncertainty principle

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namely the indistinguishability of particles,

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in our case bosons.

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For our introduction, this week

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and next week we will concentrate on the case of non-interacting ideal bosons.

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This is not really a restriction

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because non-interacting bosons

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are the only system in all of physics that have a phase transition without interactions.

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In fact, a curious statistical interaction

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appears in a system of indistinguishable bosons

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and Michael and Alberto will trace it down

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in this week's tutorial.

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Unfortunately Vivien cannot be with us for a couple of weeks

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but he'll come back for our discussion of classical spin systems.

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We will put our ideal bosons into a harmonic trap

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and this same system has set the stage

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for ground-breaking experiments in atomic physics,

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where Bose-Einstein condensation has lead to a revolution

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in experimental glass cells just like this one.

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We will follow this revolution

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you will follow this ground-breaking experiment

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in your own path integral Monte Carlo calculation, using the path integral picture.

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but before doing this, Michael and Alberto

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will discuss Bose-Einstein condensation using wavefunctions and energy levels.

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This is necessary in order to understand what it is all about

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the Bose-Einstein condensation into the ground-state.

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They will then discuss all of this

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in a simple of a few trapped bosons.

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Before putting many particles into a three-dimensional trap, let us first consider

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a single particle.

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This means you enumerate all single particles states with a given energy E.

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In three dimensions, the harmonic trap has three spring constants

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one in x, one in y and one in z direction, as shown in the picture here.

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Just like last week

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we set all the spring constants omega_x, omega_y, omega_z = 1,

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so that the energies E_x, E_y, E_z

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are equal to 0, 1, 2, 3, 4, ..

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For simplicity, we set the ground-level energy equal to zero

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and label all the states

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by the energy E_x, E_y, E_z, so that they have the total energy E = E_x + E_y + E_z

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Let us now write a little program

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naive_single_particle.py

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to enumerate all these states. Output of the program is shown here

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For example here we have state 12

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it is in the ground state in x

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in the second excited states in y

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and in the first excited state in z.

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There are many states, but notice that

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each tuple E_x, E_y, E_z

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corresponds to a unique

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single-particle quantum state of energy E

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E = E_x + E_y + E_z

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Let's have a look at them, there's one ground-state of energy zero

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there are three states of energy one

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there are six states of energy two

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ten states of energy three

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fifteen states of energy four, and so on..

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Do you see a pattern?

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So let us now compute the number of choices

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E_x, E_y, E_z that give an energy three.

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For a harmonic trap, the number of states with a given energy E

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can be calculated explicitly, as shown here.

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This expression means that for each choice of E_x

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we can choose E_y as an integer between 0 and (E - E_x)

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given E_x and E_y,

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then the remainder E_z is fixed.

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This means for each choice of E_x,

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we have (E - E_x + 1) choices for E_y

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This makes that we have

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(E + 1) + (E) + (E - 1) + ..

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.. + 1  choices

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In total, this makes (E + 2) (E  + 1) / 2 choices.

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This corresponds to one choice for E=0

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three choices for E=1, six choices for E=2 and so on

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But let use now use a more systematic method

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to compute the number of states with an energy E

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Alberto will soon use it in a more involved context

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The method consists in writing the number of states

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as a free sum over E_x, E_y and E_z

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with a condition that we implement by means of Kronecker delta functions

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you simply sum up the states, as is shown in this equation here

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where the Kronecker delta is defined as shown here

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Because of the Kronecker delta function

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only combinations of E_x, E_y, E_z

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that sum up to E contribute to the number of states.

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We can represent the Kronecker delta function by this integral

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We can then enter this integral representation of the Kronecker delta function into the above sum

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we then exchange sums and integrals

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then we see that the sums have become independent

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as is shown here

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These are geometric sums that can be evaluated explicitly, as you see here

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Finally, we can evaluate the remaining integral

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using brute-force Riemann integration, as Alberto will demonstrate in a few minutes.

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This numerical integration is all that we will need here

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but those of you who feel at home in the complex plane

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know of course that this integral can also be evaluated exactly

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The substitution exp(i lambda) = z

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leads to a complex contour integral that can be evaluated using the residue theorem.

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and of course the result is (E + 2) (E + 1) /2 .

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Now, let us do two things

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first: in our list of single particle states

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(shown right here) let us retain only the 35 states of lowest energies

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these are states that have energy smaller or equal to four.

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We now have a list of 35 states

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and we can still look at them here on the screen

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second thing: we now put five bosons into these states

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Remember that the partition function of the physical system

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is equal to the sum over all states

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of the probability of each state

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and this probability is given by the Boltzmann weight

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exp(-beta E)

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the partition function of our five bosons system

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is then put together from all the different ways we have

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to put the five bosons into the single particle states

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For example, we might put our red particle into this state here

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the blue particle into this state here

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the yellow particle into this state here

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the green particle into the state here, and finally the pink particle into this state here.

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The sum of these possibilities is the partition function

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something we can measure

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While we should be careful not to forget any of the five-particles states

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in our partition function

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we are not allowed to overcount them either

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The problem arises because bosons are identical particles

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they don't just look the same, they are indistinguishable. There's no way to tell them apart.

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This three states here are different for particles

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that are distinguishable, for example by their color,

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but for bosons they are one and the same.

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In our partition function, we should count only one of them

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this is one of the most profound insights in all of physics

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it is due to Bose (in 1923, for photons)

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and Einstein (in 1924, for massive bosons)

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We can translate this great achievement of Bose and Einstein into a simple algorithm

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in order to avoid overcounting many-particle states

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we count only states that satisfies that the single-particle state of particle 0

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is smaller or equal to the state of particle one

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is smaller or equal to the state of particle two

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is smaller or equal to the state of particle three

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is smaller or equal to the state of particle four.

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Out of our three states

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we thus pick the last one. The other two have to be dropped from our partition function

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Alberto will now leave this graphical discussion

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and put our five bosons model with the 35 states

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onto the computer.

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But before doing so, please take a moment or two

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to go over our discussion of single-particle states

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and five-particle states, and to download and to run

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our nice little program: naive_single_particle.py

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that helped us to create these nice states that we have been discussing all along.

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The ordering trick that was introduced by Michael

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allows us to compute the bosonic partition function

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with distinguishable particles

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Remember

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you put the particle 0 in a state between 0 and 34

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then you put the particle 1

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in a state between the state of the particle 0 and 34

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then you put the particle 2 between the state of the particle 1

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and 34, and so on..

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This five-particles state has an energy

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E given by this formula

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and a statistical weight exp(-beta E)

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this allows us to write the bosonic partition function as follows

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But maybe you prefer to see this as an algorithm

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Note the curious line

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the multiplication of a list

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with an integer factor k simply concatenates

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the list k times

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So that [1] * 3 is simply [1, 1, 1].

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Here we compute the partition function

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the multiple loops are really naive

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but we can compute the number of states

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which contribute to the partition function

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It is a large number: 575757

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but it is 90 times smaller

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than the number of states for distinguishable particles

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which is 35^5

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can we compute this number? Of course

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Let's look again at the bosonic states, and erase all information

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We have 35 boxes

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which means 34 inner walls

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we can now put the 5 bosons inside the boxes

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the number of states correspond

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to counting how we can arrange 34 + 5 walls and bosons

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taking into account that walls as well as bosons are indistinguishable.

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The number 575757

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is then 39 ! / 5 ! / 34 !

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We can easily extend

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the program naive_bosons_trap.py

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counting the number of particles that are in the ground state

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In this state we have zero particles in the ground state

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here we have three particles in the ground state

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and here we have one particle in the ground state

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we can implement this in naive_boson_trap.py

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using the count of zeros in the list state

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We can compute the average number N0

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and the condensate fraction

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considerably larger numbers of particles and states can be achieved if we introduce

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the occupation number associated to a single particle state

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In our scheme of 35 states

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instead of drawing colored particles, we just indicate that the state 0 is occupied by n0 particles

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the state 1 is occupied by n1 bosons and so on

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So for example this state can be written with these occupation numbers

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and the energy associated to any state can be written as follows

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the partition function of the system writes as follows

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This expression is equivalent to what we have computed in naive_boson_trap.py

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but it is even more complicated

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instead of the 575757 states

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here we have 6^35 terms

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However now we have a bunch of sums and a delta constraint

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does this ring a bell with you?

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This is exactly what was considered by Michael 10 minutes ago

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So we can use his providential representation of the Kronecker delta function

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Note: the sums are geometrical sums, so that we can compute them

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and of course each sum depends only on the energy of the state and not any more on the occupation number

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we have to think two minutes to understand if we have to consider

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the finite geometrical sum or the infinite geometrical sum

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and this is also done in the fact-sheet which is associated to this tutorial

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In any case, we can now arrive to an expression of the partition function which is a simple one-dimensional integral over the variable lambda.

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This expression for the partition function allows us to compute all thermodynamic quantities

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as the mean energy or the condensate fraction, which is shown here

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we can compute this integral numerically, using a simple discretization

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and moreover the cut-off of the energy E_max which was fixed to 4

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can now be increased as much as we like, and we can also increase the number of particles.

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For N=5 and E_max=4

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we recover exactly the same results as in naive_boson_trap.py

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Here we show the plot of the condensate fraction

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as a function of the rescaled temperature

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for a system of N bosons in a harmonic trap

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Here we see that all particles are in the ground states at very low temperatures

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this is a simple consequence of Boltzmann statistics

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At zero temperature all the particles populate the ground state

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the Bose-Einstein condensation is something else

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it means that a finite fraction of the system

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is in the ground-state for temperatures which are

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much higher than the gap between the gap between the ground-state and the first excited state, which is one, in our system.

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You see here that this fraction goes to zero for a rescaled temperature T / N^(1/3) = 1

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this means that the critical temperature for the Bose-Einstein condensation

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grows like N^(1/3) for a harmonic trap.

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This is a much higher temperature than 1, for large system

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Clearly this observation can be confirmed by explicit calculation

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so you can really believe us when I say that the critical temperature

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grows like N^(1/3) for a harmonic trap

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Finally take a moment to download, run and modify

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naive_boson_trap.py

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that studied the bosonic statistics and the Bose-Einstein condensation

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for a problem of five bosons, that was really too small

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but we came up with some idea

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actually a one-dimensional integration, that allowed us to go much further.

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In conclusion, in this tutorial 6 of Statistical Mechanics:

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Algorithms and Computations, we made our first step in the studying of quantum indiscernability

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the second pillar of quantum statistical mechanics, next to the Heisenberg uncertainty principle

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Five bosons in a trap allowed us to shed light on the very essence of quantum statistics

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The same model also allowed to understand something about Bose-Einstein condensation

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when all of a sudden a finite fraction

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of particles populate the single-particle ground state

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In a trap this happens at higher and higher temperature as we increase the particle number

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Next week we will take up the study of bosons and Bose-Einstein condensation

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in the language of density matrices and path integrals

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and you will produce your own path integral Monte Carlo calculation

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to produce Bose-Einstein condensation in a situation very similar to the experimental one that takes place in this glass cell.

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So in the meantime have fun with homework session 6

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and see you again next week in session 7 of Statistical Mechanics: Algorithms and Computations

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for a study of Bose-Einstein condensation.