# Monte Carlo simulations of harmonic and anharmonic oscillators in discrete Euclidean time

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1 Monte Carlo simulations of harmonic and anharmonic oscillators in discrete Euclidean time DESY Summer Student Programme, 214 Ronnie Rodgers University of Oxford, United Kingdom Laura Raes University of Antwerp, Belgium Supervisors Karl Jansen Krzysztof Cichy 5th of September 214 Abstract We study quantum harmonic and anharmonic oscillators in the path integral formulation, using the Metropolis Monte Carlo method to generate paths to calculate the lowest two energy levels and the ground state probability density. In addition, for the harmonic oscillator we make measurements of the autocorrelation time and other parameters in order to optimize our code.

2 CONTENTS 2 Contents 1 Introduction Path integrals Oscillators Measuring observables Generating an equilibrium state The Metropolis algorithm Reaching equilibrium The harmonic oscillator Mean square position Autocorrelation Optimizing Energy levels Ground state probability density The anharmonic oscillator Energy levels Ground state probability density Conclusions 11 A The kernel for the harmonic oscillator 13 A.1 The classical action A.2 The path integral over the uctuations B Energy gap 15 C Bootstrap error analysis 16

3 1 1 INTRODUCTION 1 Introduction In this report we will make calculations of observables for both harmonic and anharmonic oscillators. We use the path integral formulation on a discrete Euclidean time lattice. The transformation to Euclidean time is made to allow us to perform Monte Carlo simulations to generate paths, which can be used to make measurements. For example, by measuring the position of the particle at each point on the time lattice, the mean square position can be determined. 1.1 Path integrals In the path integral formulation of quantum mechanics, the amplitude (or kernel) for a particle to go from (x a, t a ) to (x b, t b ) is given by [1] K(b, a) = b a e is/ Dx(t) (1.1) where S is the action for a path, and Dx(t) means that the integration takes place over all possible paths. This means that rather than considering the particle as only travelling along one trajectory as in classical mechanics, all possible paths must be considered, and summed over with a phase factor e is/. To dene a path, we split the time interval [t a, t b ] into N segments of length ɛ. The path is then dened by the position of the particle at the start of each segment. In between these times, the particle can be assumed to be travelling in a straight line. For an example calculation of the kernel for a harmonic oscillator, see appendix A. To make the connection to statistical mechanics, we perform a Wick rotation to Euclidean time. This means that we make the transformation t it. In 4 space-time dimenions this transformation leads to the metric diag(1, 1, 1, 1). We choose to use a forward dierence method to discretize the derivative, giving the action as and so the kernel becomes K(b, a) = lim A(ɛ) ɛ S = ɛ exp [ N i= 1 ( m(xi+1 x i ) 2 ) 2ɛ 2 + V (x i ) a b ɛ N 1 i= (1.2) ( m(xi+1 x i ) 2 ) ] 2ɛ 2 + V (x i ) dt dx 1 dx N 1 (1.3) This can be recognised as the partition function for a lattice of N 1 sites, with the imaginary time Lagrangian in place of the Hamiltonian, and replacing k B T. 1.2 Oscillators In this report we study both harmonic and anharmonic oscillators, with action (again using a forward dierence derivative) given by: S = a N ( m(xi+1 x i ) 2 2a ) 2 µ2 x 2 i + λx 4 i i= (1.4)

4 2 GENERATING AN EQUILIBRIUM STATE 2 with µ 2 >, λ = for the harmonic oscillator, and µ 2 arbitrary, λ > for the anharmonic oscillator. Periodic boundary conditions x N+1 = x have been used, and the time lattice spacing is now written as a. N and a must be picked such that T = Na is larger than the timescale of the oscillator, given by T E = 2π /E, where E is the ground state energy [2]. Throughout this report, we x T = 1, which is sucient for all of the sets of parameters we use. In general, it is important the check that T is larger than T E. 1 4 Potential 5 Potential x x Figure 1.1: Harmonic oscillator potential with µ 2 = 1, m = 1. Figure 1.2: Anharmonic oscillator potential with µ 2 = 1, λ =.15, m = Measuring observables In our imaginary time formalism, paths are distributed according to the Boltzmann probability distribution [2]: P [x(t)]dx(t) = exp( S/ )Dx(t) exp( S/ )Dx(t) (1.5) We use the Metropolis algorithm to randomly generate paths, which must follow the same distribution. When the paths are being generated according to this distribution, we say they are in (thermal) equilibrium. By taking measurements over many such paths, the values of observables may then be calculated. In such a way, we calculate the mean square position x 2, the ground state probability distribution, and the energies of the lowest two energy levels. 2 Generating an equilibrium state 2.1 The Metropolis algorithm In order to generate our quantum mechanical paths, we begin with a trial path, and use many iterations of the Metropolis algorithm to generate new ones. The Metropolis algorithm is a Markov chain Monte Carlo method using importance sampling 1. This means that in one iteration of this method, a given point on the path with value x has 1 Where the random points are generated with highest probability in the region of interest.

5 3 3 THE HARMONIC OSCILLATOR a probability W (x, x ) to be replaced with a new point x, where W (x, x ) is called the transition matrix. In the Metropolis algorithm, the transition matrix is given by: ( W (x, x ) = A (θ[s(x j ) S(x j)] + exp[ S(x j, x j )]θ[s(x j) S(x j )]+ ) dx (1 exp[ S(x j, x j )])θ[s(x ) S(x j )]δ(x j x j ) (2.1) where A is a normalizing constant, S(x j, x j) = S(x j ) S(x j), and θ is the Heaviside function. Note that from here on we use units where = 1. This means that for a given lattice site j, a new point x j is chosen at random, with uniform probability. If the action of the path is lowered by replacing the value at j with x j, then the replacement occurs. Otherwise, it only occurs with probability exp( S) [2]. The new point x j is chosen to be in the region x j < x j < x j +, where the value of is chosen in order to optimize the probability that the new x j is accepted, as discussed in section 3.3. With this choice of the transition matrix, the condition of detailed balance is satised: W (x, x ) W (x, x) = P (x ) P (x) (2.2) Where P (x) is the equilibrium probability density as dened in equation (1.5). Satisfying this condition ensures that after many iterations, the paths we generate follow the required distribution. Once equilibrium is established, any further paths will also be equilibirum paths [2]. 2.2 Reaching equilibrium In our simulations, we begin with the trial path x j = j. At rst, the new paths generated from successive iterations will not be in equilibrium. One way of seeing if the paths are in equilibrium is to look at the evolution of an observable. For example, consider gure 2.1. The mean square position starts at, and grows with each iteration. After approximately 3 iterations, the value is near.5 the theoretical expectation value and after that there are just statistical uctuations. In this example, we would wait at least 1 iterations before making measurements, as it is dicult to tell exactly when equilibrium is reached, and the computational cost of further iterations is low. It can also be seen in gure 2.1 that the values of x 2 for paths separated by few iterations are correlated. It is important to take account of this when making measurements. This is discussed in section The harmonic oscillator 3.1 Mean square position The rst measurement we made was the mean square position of the harmonic oscillator, as a function of the lattice spacing. This can be compared with the analytical expression from discrete lattice theory [2]:

6 3 THE HARMONIC OSCILLATOR 4.6 x , Iteration Figure 2.1: The evolution of x 2 with iterations of the Metropolis algorithm for lattice spacing a =.1, µ 2 = 1. x 2 = ( ) R N 2µ(1 + a 2 µ 2 /4) 1/2 1 R N (3.1) where R = 1 + a 2 µ 2 aµ(1 + a 2 µ 2 /4) 1/2. Figure 3.1 shows the values obtained from simulations at many dierent lattice spacings. Motivated by the expansion of the theoretical formula which has a quadratic term as leading order term, we plotted x 2 as a function of lattice spacing squared. For small values of a 2 the data points approach a straight line, which conrms the leading order being quadratic. We also applied a t of the form c 1 + c 2 a 2 + c 3 a 4 to the data points. The results of this t were: c 1 =.4997 ±.2 c 2 =.62 ±.2 c 3 =.12 ±.4 The value for c 1 gives the expectation value for the square position. We can see that this agrees moderately well with the theoretical expectation value, which is x 2 =.5, the dierence being less than 2 standard deviations. To generate this data, we used equation (3.4) to nd the autocorrelation time(see 3.2). 3.2 Autocorrelation As previously mentioned, a path that is generated from another path stays correlated with this path until there are enough iterations in between them. It is important to be able to estimate how many iterations are required between paths in order for them to be uncorrelated. We did this by measuring the autocorrelation function Γ(t) = (y() ȳ)(y(t) ȳ) (y() ȳ) 2 (3.2)

7 5 3 THE HARMONIC OSCILLATOR.5 Measured Theory Fit.5.49 x Figure 3.1: x 2 as a function of lattice spacing squared, with the theoretical curve and a quadratic t. a 2 where t is Monte Carlo time (number of iterations), y is some observable, and ȳ is the mean of the measured values of y. The autocorrelation function should decay exponentially with t [3]: Γ(t) = exp( t/τ) (3.3) τ is the autocorrelation time. It gives a measure of the number of iterations needed between measurements. In this section we use y = x 2 throughout. In gure 3.2 we plot the autocorrelation function measured for a lattice spacing of a =.5 and in gure 3.3 is the logarithm of this autocorrelation function. As can be seen, the expected exponential dependence is observed at low t, but at t 2 large statistical uctuations start to occur. By applying a straight line t to the plot of log(γ), the autocorrelation time may be measured. Figure 3.4 shows the autocorrelation time measured in this manner, as a function of lattice spacing. A log-log plot of this data is displayed in gure 3.5. In this plot, it can be seen that for lattice spacing smaller than about.4, the data follows a straight line, indicating that the autocorrelation time is a power law function of the lattice spacing.

8 3 THE HARMONIC OSCILLATOR 6 Autocorrelation function Monte Carlo time Figure 3.2: The autocorrelation function for a =.5, µ 2 = 1, m = 1. Autocorrelation function Monte Carlo time Figure 3.3: Log plot of the autocorrelation function for a =.5, µ 2 = 1, m = 1. Applying a straight line t to the data gives log(τ) =.49(2) 1.74(1) log(a). autocorrelation time in the range a [.2,.4] is then given by: The τ =.61a 1.74 (3.4) For a.4 this equation no longer holds, and the autocorrelation time stays approximately constant at τ = 2. It is important to note that equation (3.4) only applies for measurements of x 2. For other observables, the autocorrelation time may be dierent. Autocorrelation time Data Fit Lattice spacing Figure 3.4: The autocorrelation time as a function of lattice spacing for µ = 1, m = 1. Autocorrelation time Lattice spacing Data Fit Figure 3.5: log-log plot of the autocorrelationtime as a function of lattice spacing for µ = 1, m = Optimizing In the Metropolis algorithm, new values are chosen for the lattice site in the range x j < x j < x j +. In this section we discuss the choice of the parameter.

9 7 3 THE HARMONIC OSCILLATOR The value of aects the probability that a new point will be accepted by the Metropolis algorithm, as for large, the change in action is likely to be very large, and hence the probability of acceptance will be small. It also aects the autocorrelation time. For small it will take many iterations for the value of a given lattice site to change signicantly, giving a large autocorrelation time. Conversely for large the probability of acceptance is low, leading also to a large autocorrelation time. It is therefore expected that there is some optimal value of for which the autocorrelation time is at a minimum. In gure 3.6 we plot the measured autocorrelation time and the fraction of accepted trial values of x j as a function of, for lattice spacing a =.1. As expected, there is a minimum in the autocorrelation time, occuring in the range.5 < < 1, so it is optimal to choose in this range. Creutz and Freedman [2] choose = 2 a in their work with the harmonic oscillator, and for a =.1 this gives =.63 which lies within this range. Note that this corresponds to an acceptance probability of approximately.5. We nd this feature to be quite general, so that a good check that an optimal value of has been chosen is to check that the acceptance probability is.5. In all of our work, we use = 2 a. Autocorrelation time Acceptance probability 4.8 Autocorrelation time Acceptance probability Figure 3.6: The autocorrelation time and the fraction of accepted values of x j as a function of for a =.1, µ = 1, m = Energy levels Using our simulations, we computed the energies of the lowest two energy levels of the harmonic oscillator. From the virial theorem, the ground state energy is [4]:

10 3 THE HARMONIC OSCILLATOR 8 E = µ 2 x 2 (3.5) For the case µ = 1, in section 3.1 we found the continuum limit x 2 =.4997 ±.2, so we immediately get E =.4997 ±.2 for the ground state energy when µ 2 = 1. This compares reasonably well with the theoretical value E =.5. To compute the energy of the rst excited state, we used a modied version of equation (4.14) from Creutz and Freedman [2]: E e (t L ) = 1 ( ) a log x()x(tl + 1) x()x(t L ) (3.6) We call E e the eective energy gap. The quantity x()x(t L +1) / x()x(t L ) is called the correlation function. It is similar to the autocorrelation function, except t L is the lattice time rather than the Monte Carlo time. Figure 3.7 shows the eective energy gap for a lattice spacing a =.1. As can be seen, there is a plateau at E e 1 for small t, as would be expected. When t becomes too large, the plateau breaks up into statistical uctuations, these occur because of errors coming from nite machine precision. The reason for this can be seen in gure 3.8. The correlation function rapidly becomes extremely small, and large errors will occur when the ratio of two very small numbers is taken. Eective energy gap Lattice time Correlation function Lattice time Figure 3.7: The eective energy gap for a =.1, µ 2 = 1, m = 1. Figure 3.8: The correlation function for a =.1, µ 2 = 1, m = Ground state probability density We measured the ground state probability density following the method of Creutz and Freedman[2] of splitting the x axis into bins, and counting the number of lattice points with values that fall into each bin, for a large number of paths. Dividing this by the total number of points counted gives the ground state probability density. Figure 3.9 shows the measured probability density for µ 2 = 1 and a =.1. We also plot the theoretical prediction from discrete lattice theory. The measured distribution agrees well with theory.

11 9 4 THE ANHARMONIC OSCILLATOR.6.5 Measured Theory.4 ψ x Figure 3.9: The ground state probability density for the harmonic oscillator with µ 2 = 1, m = 1. 4 The anharmonic oscillator 4.1 Energy levels We measured the energy levels of the anharmonic oscillator in the same way as for the harmonic oscillator. For this section we used a slightly modied potential: V (x) = λ(x 2 f 2 ) 2 (4.1) in order to compare with R. Blankenbecler et al [5]. To compare, we used parameters m =.5 and λ = 1 and varied f 2. We made measurements for a =.1 and a =.5. Our results are given in table 1. In gure 4.1 we plot the measured energy levels and the theoretical values [5]. There is good agreement for f 2 < 1, but for values of f 2 larger than this the results diverge slightly. This may be due to the nite lattice spacing. The fact that there is much better agreement for a =.5 than a =.1 supports this. 4.2 Ground state probability density In the same manner as described in section 3.5 we computed the ground state probability density for the anharmonic oscillator, using the original action 1.4. The result for µ 2 = 4 and λ = 1 is plotted in gure 4.2. We found that we needed to measure over a large number of paths, as otherwise the peaks tended to be dierent heights.

12 4 THE ANHARMONIC OSCILLATOR 1 a =.1 a =.5 f 2 E E 1 E E ±.2 4. ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ±.5 Table 1: Energy levels of the anharmonic oscillator Measured E for a =.1 Measured E 1 for a =.1 Measured E for a =.5 Measured E 1 for a =.5 Reference E Reference E Energy f Figure 4.1: The lowest two energy levels of the anharmonic oscillator as a function for f 2 for m =.5 and λ = 1.

13 11 5 CONCLUSIONS.4.3 ψ x Figure 4.2: The ground state probability density for the anharmonic oscillator with µ 2 = 4 and λ =.1. 5 Conclusions We have studied quantum mechanical harmonic and anharmonic oscillators using Monte Carlo simulations with the Metropolis method, and used it to calculate several observables. For the harmonic oscillator these agree well with theory. For the energy levels of the anharmonic oscillator, the agreement seems to depend strongly on the lattice spacing used. This method is unnecessary for the harmonic oscillator, where analytic solutions are available, but it is useful for the study of more complicated systems such as the anharmonic oscillator. In particular, techniques developed here are used in the eld lattice quantum chromodynamics. Additionally, it was useful for us to study the harmonic oscillator rst in order to check that our understanding and our programs were both correct. All of the calculations we made were for nite lattice spacing. To obtain a more accurate continuum value, smaller lattice spacings are required. This has the drawback of signicantly increasing computation time, as the lattice size must be made larger, and the autocorrelation time increases rapidly with decreasing lattice spacing. For lattice QCD, where both space and time are discretized, supercomputers must be used.

14 REFERENCES 12 Acknowledgements We would like to thank Karl Jansen and Krzysztof Cichy, for their patient guidance while we looked for bugs in our code. We would also like to thank Karl for running the DESY Zeuthen summer student program. Christian Wiese provided a working version of the Ranlux random number generator, and both he and Dina Alexandrou made several useful comments and suggestions over the course of our project, for which we are grateful. References [1] R. Feynman and A. Hibbs, Quantum Mechanics and Path Integrals, Dover (25) [2] M. Creutz and B. Freedman, A Statistical Approach to Quantum Mechanics, Annals of Physics, 132, (1981). [3] G.M. Bendia, Comparison Between the Langevin and the Hybrid Simulation Techniques for a Free Field Theory, J. Phys., 22, 565 (1989). [4] J. Binney and D. Skinner, The Physics of Quantum Mechanics, Oxford University Press (213). [5] R. Blankenbecler, T. DeGrand and R. L. Sugar, Moment method for eigenvalues and expectation values. Phys. Rev., 21, 155 (198).

15 13 A THE KERNEL FOR THE HARMONIC OSCILLATOR A The kernel for the harmonic oscillator We wish to compute the kernel to go from x a to x b for a harmonic oscillator. We do this by looking at the classical path and adding uctuations around it: x = x + y (A.1) where x is the classical path and y is the uctuation. The Lagrangian for the harmonic oscillator then becomes L = m 2 x 2 mω2 2 x2 + m 2 ẏ2 mω2 2 y2 + m x mω 2 xy (A.2) The action for the harmonic oscillator on a path from the point (x a, t a ) to (x b, t b ) is then tb ( m S = 2 x mω2 2 x2 + m 2 ẏ2 mω2 2 y2 + m x mω 2 xy ) dt (A.3) t a where the last two terms, which are linear in y or ẏ disappear by denition of the classical path as the path the extremises the action. The classical action can then be factored out of the equation for the kernel ( { K(b, a) = e (i/ )S cl[b,a] i tb [ ]}) m exp t a 2 ẏ2 mω2 2 y2 Dy(t) (A.4) Since y(t a ) = y(t b ) =, the integral over the uctuations can be a function only of the start and end times t a and t b. Further, since the Lagrangian is not an explicit function of time, the action remains the same under a change of integration variable to t = t t a. The integral for the action then runs from t = to t = T = t b t a, and so the kernel takes the form K = F (T )e (i/ )S cl[b,a] (A.5) A.1 The classical action From the Euler-Lagrange equation for the simple harmonic oscillator, x = ω 2 x (A.6) the classical path is x = A cos(ωt ) + B sin(ωt ) (A.7) where A and B are constants which depend on initial conditions. Substituting this path into the integral for the classical action gives S cl = mω2 2 = mω2 2 T T [(A sin(ωt ) B cos(ωt )) 2 (A cos(ωt ) + B sin(ωt )) 2 ]dt (A.8) [A 2 sin 2 (ωt ) + B 2 cos 2 (ωt ) 2AB sin(ωt ) cos(ωt ) (A.9) A 2 cos 2 (ωt ) B 2 sin 2 (ωt ) 2AB sin(ωt ) cos(ωt )]dt = mω2 2 T [(B 2 A 2 ) cos(2ωt ) 2AB sin(2ωt )]dt (A.1) (A.11)

16 A THE KERNEL FOR THE HARMONIC OSCILLATOR 14 Next, we use the initial conditions x(t a ) = x a and x(t b ) = x b to determine A and B. at t = : x = x a A = x a (A.12) at t = T : x = x b B = x b x a cos(ωt ) (A.13) sin(ωt ) Substituting these into the equation for the action gives the result: mω S cl = 2 sin(ωt ) [(x2 a + x 2 b ) sin(ωt ) 2x ax b ] (A.14) A.2 The path integral over the uctuations We wish to evaluate ( { i tb [ ]}) m F (T ) = exp t a 2 ẏ2 mω2 2 y2 Dy(t) ( m ) N/2 = lim ɛ 2πi t N 1 im exp [(y n y n 1 ) 2 ω 2 ɛ 2 y 2 2 ɛ n] dy 1 dy N 1 We must have y = y N =, so we may write the y n as a sine series Using the results and N 1 N 1 n=1 y n = p=1 N 1 p=1 ỹ p sin y 2 n = n,p,q ỹ p ỹ q sin = N 2 n=1(y n y n 1 ) 2 = n,p,q p ( ỹ q sin 2N p ỹ 2 p ( ỹ p sin ( πqn ) N sin 2 ( πp 2N ( πpn ) N ( πpn ) ( πqn ) sin N N ( πpn ) ( πp(n 1) ỹ p sin N N ( )) πq(n 1) ỹ q sin N ) ỹ p )) (A.15) (A.16) (A.17) (A.18) (A.19) (A.2) (A.21) the argument of the exponential is diagonalised. Changing the integration variables to the ỹ p, the Jacobian is independent of ỹ p (since the transformation is linear) and ω. It therefore simply becomes a constant factor at the front of the integral. Hence, we have F (T ) N 1 p=1 N 1 p=1 exp { imn 2 ɛ [ 2 sin 2 ( πp 2N ( ( 4 sin 2 πp ) ω 2 ɛ 2) 1/2 2N ) ω2 ɛ 2 2 ] ỹ p } dỹ p (A.22) (A.23)

17 15 B ENERGY GAP For large N, this becomes F (T ) = C N 1 p=1 N 1 p=1 ( ( πp ) ) 2 1/2 ω 2 ɛ 2 (A.24) 2N (1 ω2 ɛ 2 N 2 ) 1/2 (A.25) The product may be evaluated using Stirling's formula, giving the result ( ) ωt 1/2 F (T ) = C (A.26) sin(ωt ) with Nɛ = T. To determine the constant factor, we take the limit ω and compare our result with the known result for a free particle [1], giving C = (m/2πi T ) 1/2. The kernel for the harmonic oscillator is then π 2 p 2 ( K = mω 2πi sin(ωt ) ) 1/2 ( ) imω exp 2 sin(ωt ) [(x2 a + x 2 b ) sin(ωt ) 2x ax b ] (A.27) B Energy gap Here we derive equation (3.6). Consider x()x(t) = x()x(t) = x() n n x(t) = n= c n e (En E )t n= where c n = x() n 2 and we have used the result x(t) = e Ht x()e Ht (recall that we are working with imaginary time). Note that x() x(t) = x() x(t) = x() x() = c Due to the symmetry of the potential, x() = (within error), so the sum may be rewritten: x()x(t) = x() n n x(t) n=1 (B.1) For large t, the leading term will dominate, giving x()x(t) = c 1 e (E 1 E )t. Hence, for large t Giving equation (3.6). x()x(t + 1) x()x(t) = e (E 1 E )t (B.2)

18 C BOOTSTRAP ERROR ANALYSIS 16 C Bootstrap error analysis For some of the error analysis in our project, we used a bootstrap with blocking method. In this method, given a sample of N random data points {X i }, the data is split into blocks, so for example, with a block size of 2, X 1 and X 2 form one block, X 3 and X 4 form the next, and so on. Next, a set of B bootstrap samples are taken, by randomly selecting blocks with replacement, such that each bootstrap sample contains N data points. For each of the samples, we compute the mean value, so we have a set of B bootstrap means { X i }. The mean and the standard deviation of these give the bootstrap estimate of the mean of the underlying distribution and its standard error. Calculating errors in this manner is useful for reducing the eect on any residual correlations.

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