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Study of Reweighting Methods Using Single Histogram Method

This document discusses using the single histogram reweighting method to study the phase transition of the 2D Ising lattice model. It summarizes: 1) How a single Monte Carlo simulation at a reference temperature β* can be used to estimate probability distributions P(Ei, β) and macroscopic properties at other nearby inverse temperatures β ≠ β* via reweighting. 2) How infinite temperature simulations of the 2D Ising model produce a flat energy histogram and are used to initially estimate the effective transition temperature via the specific heat curve. 3) How running a simulation at the estimated transition temperature of T = 3.3 produces a non-flat energy histogram, and

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400 views

Study of Reweighting Methods Using Single Histogram Method

This document discusses using the single histogram reweighting method to study the phase transition of the 2D Ising lattice model. It summarizes: 1) How a single Monte Carlo simulation at a reference temperature β* can be used to estimate probability distributions P(Ei, β) and macroscopic properties at other nearby inverse temperatures β ≠ β* via reweighting. 2) How infinite temperature simulations of the 2D Ising model produce a flat energy histogram and are used to initially estimate the effective transition temperature via the specific heat curve. 3) How running a simulation at the estimated transition temperature of T = 3.3 produces a non-flat energy histogram, and

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t_sairam
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1

Sairam Tangirala
PHYS 8601, set-6

Study of Reweighting Methods Using Single Histogram Method

Requirement: Here D ( Ei ) is density of states at energy E i and is


independent of T. We have
To employ single histogram reweighting method to study
the phase transition of the 2D Ising Lattice. Estimate the
D ( Ei )α Z ( β ∗ ) H i ( β ∗ ) exp( β ∗ Ei ) [2]
Specific Heat using reweighting method and compare it
with the result from direct importance sampling MC
simulation. Let P(E i , β ) denote the probability density of energy at
β ≠ β∗.
Introduction: Critical Slowing Down

One of the drawbacks of Monte Carlo simulations near 1


P( Ei , β ) = D( Ei )esp (− β .Ei ) [3]
phase transitions is the necessity to perform many MC Z (β )
runs to carefully study the specific heat, susceptibility
curves. The number of MC runs increase the cpu time In the above substitute for D ( Ei ) from Eq. (2), we get
needed for simulations with higher precisions. There are
techniques that can reduce the time consumption in such
Z (β ∗ )
cases. Histogram reweighting method is one of such P( Ei , β ) α
Z (β )
[(
H i ( β ∗ ). exp − β − β ∗ Ei ) ] [4]
methods. It can be used to predict the behavior of the
system at a temperature other than that at which the
simulation was performed. After imposing the normalization condition, we get

Consider a canonical ensemble of spin configurations


P( Ei , β ) =
[(
H i ( β ∗ ). exp − β − β ∗ Ei ) ] [5]
generated at temperature β ∗ . The idea behind histogram [(
∑ H j ( β ∗ ). exp − β − β ∗ E j) ]
technique is to calculate from this ensemble the j

macroscopic properties of the system at β ≠ β ∗ . This is


accomplished as follows. Thus from a single Monte Carlo run at β ∗ we can obtain
P(E i , β ) for various values of β ≠ β ∗ . Any macroscopic
Let H i (β ∗ ) denote the histogram of the energy obtained quantity as a function of β can now be obtained from
from a canonical ensemble of spin configurations the knowledge of P(E i , β ).
generated at β ∗ . In other words H i (β ∗ ) is the number
of spin configurations with energy in the interval ∆E
around E i . Let P(E i , β ∗ ) denote the probability density In the single histogram technique, the estimated P(E i , β )
that the system takes an energy E i . Now P(E i , β ∗ ) is is accurate only for β close to the reference
∗
proportional to H i (β ∗ ) . We have temperature factor β . By generating many histograms
that overlap we can widen the range of β . This is called
1 the multi histogram technique.
P( Ei , β ∗ ) = D ( Ei )esp (−β ∗ Ei ) [1]
Z (β ∗ )
2

Conclusions: After obtaining the energy histogram curve the specific


heat curve was obtained using the reweighting procedure
Infinite temperature Simulations: explained before. Specific heat was calculated using the
fluctuations in energy. The energy was calculated using
Infinite temperature simulations are equivalent to doing the reweighting method described before ref. Eqn.[5].
simple random sampling MC. At infinite temperature the
ensemble contains all the possible random configurations After first reweighting, the specific heat curve shows a
with canonical distribution for energy. The energy of the peak at ‘T = 3.30’ and this temperature indicates the
configurations was used to calculate the histogram of “effective transition temperature”.
energy. I used production runs of 10 6 MC steps.

Energy Histogram

The following plot.[1] shows comparison of the energy


histograms obtained at T = ‘infinity’ and also at the
‘effective transition temperature ( T = 3.3)’ (obtained
after reweighting, explained later)

Plot. [2] Specific Heat at T = infinity

Simulation at ‘effective transition temperature’


( T = 3.30)

After getting an idea of the’ effective transition


Plot. [1] Energy Histogram temperature’ from the specific heat curve at infinite
temperature; Metropolis algorithm was used to obtain the
energy histogram at ‘T = 3.30’ and the plot[1] shows the
It can be seen that at ‘T = infinity’ the average energy of resulting energy histogram.
the configuration is ‘0’. This is expected because of the
symmetry of the head-tail Ising Spins and simulations Using the energy histogram from above, specific heat
being performed at ‘T = infinity’. was calculated using the fluctuations and is shown in the
following plot [3].
Also at a lower “effective transition temperature ( T =
3.3)” the histogram is shifted towards a lower energy
average suggesting that the mean-energy of the system
decreases as the temperature is reduced.

Specific Heat at T = Infinity


3

~END~

After the first reweighting iteration the ’effective


transition temperature’ is observed to shift to a lower
value from T = 3.30 to T = 2.35 .

This new value of ’effective transition temperature’ (T =


2.35) can be used to perform further reweighting
iteration to obtain a more accurate estimate of the actual
transition temperature for 2D Ising model.

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