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DOI:
10.1103/PhysRevA.64.013611
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Z 共 B兲 ⫽Z lim共 B兲 Z int共 0 兲 exp„B BlnZ int共 0 兲 … FIG. 1. Schematic illustration of the zeros in the complex tem-
冊冉 冊 冉 冊
perature plane.
⫻ 兿
k苸N
冉 1⫺
B
Bk
1⫺
B
Bk*
exp
B
⫹
B
Bk B*k
. with k⫽2,3,4, . . . , and we approximate for small the den-
sity of zeros, by a simple power law ( )⬃ ␣ . Considering
共2.2兲 only the first three zeros the exponent ␣ can be estimated as
The zeros of Z(B) are the poles of the Helmholtz free ln 共 3 兲 ⫺ln 共 2 兲
energy F(B)⫽⫺(1/B)lnZ(B), i.e. The free energy is ana- ␣⫽ . 共2.5兲
ln 3 ⫺ln 2
lytic everywhere in the complex temperature plane except at
the zeros of Z(B). The second parameter to describe the distribution of zeros is
Different phases are represented by regions of holomor- given by ␥ ⫽tan ⬃(  2 ⫺  1 )/( 2 ⫺ 1 ), where is the
phy that are separated by zeros lying dense on lines in the crossing angle of the line of zeros with the real axis 共see Fig.
complex temperature plane. In finite systems, the zeros do 1兲. The discreteness of the system is reflected in the imagi-
not squeeze on lines, which leads to a more blurred separa- nary part 1 of the zero closest to the real axis.
tion of different phases. We interpret the zeros as boundary In the thermodynamic limit, we have always 1 →0. In
posts between two phases. The distribution of zeros contains this case, the parameters ␣ and ␥ coincide with those defined
the complete thermodynamic information about the system, by Grossmann et al 关7兴, who have shown how different types
and all thermodynamic properties are derivable from it. of phase transitions can be attributed to certain values of ␣
Within this picture, the interaction part of the specific heat is and ␥ . They claimed that ␣ ⫽0 and ␥ ⫽0 correspond to a
given by first-order phase transition, second-order transitions corre-
冋 册
spond to 0⬍ ␣ ⬍1 with ␥ ⫽0 or ␥ ⫽0, third-order transitions
1 1 to 1⭐ ␣ ⬍2 with arbitrary values of ␥ , and that all higher
C V,int共 B兲 ⫽⫺k B B 2 兺 共 Bk ⫺B兲
⫹
共 B*
.
order phase transition correspond to ␣ ⬎1. For macroscopic
k ⫺B 兲
k苸N 2 2
013611-2
CLASSIFICATION OF PHASE TRANSITIONS OF . . . PHYSICAL REVIEW A 64 013611
sively. Every pole seems to radiate onto the real axis and
therefore determines the occupation number at real tempera-
tures. This radiation extends over a broad temperature range
so that the occupation number for real temperatures does not
show a discontinuity but rather a smoothed curve. A closer
look at Eq. 共2.3兲 gives the mathematical explanation for this
effect. The discrete distribution of zeros, i.e., 1 ⬎0, inhibits
the specific heat and all other thermodynamic properties to
show a divergency at some critical temperature because the
denominators of the arguments of the sum remain finite.
Without going into a detailed analysis, we note that in the
FIG. 2. Plot of 共a兲 generated zeros lying on straight lines to thermodynamic limit the parameter ␣ is connected to the
simulate first- ( ␣ ⫽0 and ␥ ⫽0), second-, ( ␣ ⫽0.5 and ␥ ⫽⫺0.5), critical index for the specific heat by
and third- ( ␣ ⫽1.5 and ␥ ⫽⫺1) order phase transitions and 共b兲 the
appropriate specific heats per particle.
C V ⬃ 共  ⫺  c 兲 ␣ ⫺1 . 共2.6兲
⫽0.5 and ␥ ⫽⫺0.5), and a third-order phase transition ( ␣
⫽1.5, and ␥ ⫽⫺1) and 共b兲 the pertinent specific heats. In all However, since critical indices are used to describe the shape
cases the specific heat exhibits a hump extending over a of a divergency at the critical point, an extension to small
finite-temperature region and cannot be used to classify the systems seems to be more or less academic.
phase transition. In contrast, even for very small systems The introduction of complex temperatures might seem ar-
共large 1 ), the order of the phase transition is extractable tificial at first sight, but, in fact, the imaginary parts k of the
from the distribution of zeros. complex zeros Bk have an obvious quantum-mechanical in-
The zeros of the canonical partition function have a dis- terpretation. We write the quantum-mechanical partition
tinct geometrical interpretation, which explains the smoothed function as
curves of the specific heat and other thermodynamic proper-
ties in finite systems. Z 共  ⫹i /ប 兲 ⫽Tr„exp共 ⫺i Ĥ/ប 兲 exp共 ⫺  Ĥ 兲 … 共2.7兲
Figure 3 shows 共a兲 the ground-state occupation number
兩 0 (B) 兩 /N in the complex temperature plane and 共b兲 the ⫽ 具 ⌿ can兩 exp共 ⫺i Ĥ/ប 兲 兩 ⌿ can典 共2.8兲
ground-state occupation number at real temperatures for a
finite ideal Bose gas of N⫽120 particles, where 0 (B) is ⫽ 具 ⌿ can共 t⫽0 兲 兩 ⌿ can共 t⫽ 兲 典 , 共2.9兲
given by the derivative of the logarithm of the canonical
partition function Z(B) with respect to the ground-state en- introducing a canonical state as a sum over Boltzmann-
ergy ⑀ 0 , i.e., 0 (B)⫽⫺(1/B) ⑀ 0 Z(B)/Z(B). weighted eigenstates 兩 ⌿ can典 ⫽ 兺 k exp(⫺⑀k/2) 兩 k 典 . We ex-
Zeros of the partition function are poles of 0 (B) and are plicitly write the imaginary part as /ប since the dimension
indicated by dark spots, which influence the value of the is 1/关 energy兴 and the imaginary part therefore can be inter-
ground-state occupation number at real temperatures impres- preted as time. Then the imaginary parts k of the zeros
resemble those times for which the overlap of the initial ca-
nonical state with the time-evoluted state vanishes. However,
they are not connected to a single system but to a whole
ensemble of identical systems in a heat bath with an initial
Boltzmann distribution.
013611-3
MÜLKEN, BORRMANN, HARTING, AND STAMERJOHANNS PHYSICAL REVIEW A 64 013611
N
1 Figure 5 shows the corresponding specific heats calcu-
Z N 共 B兲 ⫽
N 兺 Z 1共 kB兲 Z N⫺k共 B兲 ,
k⫽1
共3.2兲 lated using Eq. 共2.3兲. As expected, for d⫽1 the specific heat
has no hump and approaches with increasing temperature the
where Z 1 (kB)⫽ 兺 i exp(⫺kB⑀ i ) is the one-particle partition classical value. We therefore expel the analysis of d⫽1 from
function at temperature kB and Z 0 (B)⫽1. For small particle the discussions below. For d⫽2⫺6, the specific heats show
numbers, this recursion works fine, even though its numeri- humps or peaks, which get sharper with increasing d and
cal effort grows proportional to N 2 . increasing particle number. However, from these smooth
With Eq. 共3.1兲 as Z 1 , Eq. 共3.2兲 leads to a polynomial of curves the orders of the phase transition cannot be deduced.
order N in (1/B) d for Z N , which can be easily generated In Fig. 6, the classification parameters ␣ , ␥ , 1 defined
using MAPLE or MATHEMATICA. The zeros of this polynomial above are plotted for two to six dimensions and particle
can be found by standard numerical methods. numbers up to N⫽100. For all values of d, the parameter ␣
Figure 4 displays the zeros of the N-particle partition is only a slightly varying function of N and approaches very
function for d⫽1⫺6 in the complex temperature plane for fast an almost constant value. Since ␣ is the primary classi-
particle numbers N⫽25, 50, and 100. For d⫽2⫺6, the ze- fication parameter, from Fig. 6共a兲 we can directly infer that
ros approach the positive real axis with increasing particle the d⫽2 system exhibits a third-order phase transition ( ␣
number and are shifted to higher temperatures, which is al- ⬎1) while the transition for all higher dimensions is of sec-
ready an indicator of phase transitions. For d⫽1, the zeros ond order (0⭐ ␣ ⭐1). For N⫽50, the dependence of ␣ on d
approach the real axis only at negative temperature. This is plotted in Fig. 7共a兲. Since ␣ decreases rather rapidly with
behavior is consistent with the usual prediction that there is increasing d, it can be speculated that systems corresponding
no Bose-Einstein condensation for the one-dimensional har- to a large d exhibit a phase transition that is almost of first
monic oscillator and the two-dimensional ideal Bose gas order. As mentioned above, for finite systems even values
关10兴. ␣ ⭐0 cannot be excluded for mathematical reasons. We note
The symmetry of the distributions of zeros is due to the that two-dimensional Bose gases are an interesting and
fact that Z N is a polynomial in B ⫺d . For this reason, it can be growing field of research. As is well known, the ideal free
inferred that for d→⬁ the zeros lie on a perfect circle. Bose gas in two dimensions (d⫽1) does not show a phase
013611-4
CLASSIFICATION OF PHASE TRANSITIONS OF . . . PHYSICAL REVIEW A 64 013611
with ប⫽ ⫽k B⫽1.
Figure 8共a兲 displays the zeros of the partition function
共3.1兲 for d⫽2 and d⫽3. Figure 8共b兲 displays a contour plot
of the absolute value of the ground-state occupation number
0 (B)⫽⫺(1/B) ⑀ 0 Z(B)/Z(B) with Z given by Eq. 共3.3兲 cal-
culated using an alternative recursion formula 关4兴. The zeros
FIG. 7. Classification parameters for N⫽50 for different densi- of Z are poles of 0 and are indicated by dark spots in this
ties of states ⍀(E)⫽E d⫺1 and d⫽2⫺10. figure.
013611-5
MÜLKEN, BORRMANN, HARTING, AND STAMERJOHANNS PHYSICAL REVIEW A 64 013611
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013611-6