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IV International Conference
Simulation—2012
Pm × Pn Cm × Pn Cm × Cn
Why triangular lattice models are so important?4
M. Peto, T. Z. Sen, R. L. Jernigan, A.
Kloczkowski. Generation and enumeration of
compact conformations on the two-dimensional
triangular and three-dimensional fcc lattices. Journal
of Chemical Physics, 2007. Vol. 127.
n
m
Why parallelogramms? 6
m
n
3 4 5
2 1 1 1
3 4 13 44
4 13 80 549
5 44 549 7 104
6 148 3 851 ?
7 498 26 499 ?
8 1 676 183 521
9 5 640 ?
10 18 980
··· ···
19 1 050 578 720
20 3 535 439 040
Transfer matrix method 10
Basics
Hm (n) — number of cycles in Tm,n . (m is fixed.)
Construct T -matrix of degree Km
m → Tm .
Calculate powers of T -matrix up to 2Km
Tm1 , Tm2 , . . . , Tmn , . . . , Tm2Km
Reconstruct every Hm (n) out of Tmn
Hm (1), Hm (2), . . . , Hm (n), . . . , Hm (2Km )
Cayley — Hamilton theorem guarantees existence of recurrence
Nm
X
Hm (n) = cm (k)Hm (n − k), Nm 6 Km .
k=1
Cycle construction 11
Сonnectivity states for Pm × Pn
Any state can be coded
using symbols
over alphabet {‘(’,‘)’,‘0’}
( ( 0 0 ) )
1 2 3 4 5 6
| {z }
m is fixed
Number of connectivity states for Pm × Pn 12
Direct implementation
D. J. Klein Asymptotic distributions for self-avoiding walks
constrained to strips, cylinders, and tubes. Journal of
Statistical Physics, 1980. Vol. 23. No. 5. P. 561–586.
T. G. Schmalz, G. E. Hite, D. J. Klein. Compact
self-avoiding circuits on two-dimensional lattices. Journal of
Physics A: Math. and Gen., 1984. Vol. 17. P. 445–453.
bm/2c r
X m 3
Mm = Ck ∼ · 3m ,
k=0
2k 4πm3
where Ck is the k-th Catalan number:
1 2k
Ck = .
k +1 k
Compression of T -matrix 13
P. H. Lundow. Compression of transfer matrices. Discrete
Mathematics, 2001. Vol. 231. P. 321–329.
A. Kloczkowski, R. L. Jernigan. Transfer matrix method
for enumeration and generation of compact self-avoiding
walks. I. Square lattices. Journal of Chemical Physics, 1998.
Vol. 109. P. 5134–5146.
For even m (odd values of m give the similar asymptotics):
m/2 m/2 2 √
1X k m/2 1X m/2 9 3
+ Ck ∼ 2
· 3m .
2 k=0 dk/2e k 2 k=0 k 2πm
Cycle construction 14
Сonnectivity states for Tm,n
Any state can be coded
using symbols
over alphabet {‘(’,‘)’,‘0’, ‘*’}
( * 0 * * )
1 2 3 4 5 6
× × ×
| {z }
m is fixed
Estimation of the number 15
of connectivity states for Tm,n
bm/2c
X m m−2k 4
Sm = Ck 2 = Cm+1 ∼ √ · 4m .
2k πm 3
k=0
m Sm Number of States
3 14 6
4 42 21
5 132 75
6 429 266
7 1 430 938
8 4 862 3 305
9 16 796 11 679
10 58 786 41 479
11 208 012 148 203
12 742 900 532 841
13 2 674 440 1 927 445
14 9 694 845 7 012 214
Parallel algorithm 16
Case of 32 cores
— Counting thread.
— Additional thread for reconstructing a part of T -matrix.
How to find recurrence? 17
We have a sequence
[a1 , a2 , . . . , an , . . .]
Let N be the order of a recurrence.
N
X
an = ck an−k , n > N.
k=1
Hm (n) ∼ µm · λnm , n → ∞.
8%
µ10 ·λ10
10 ≈ 3.434 902·10
23
≈ H10 (10) = 373 334 515 946 952 014 204 102.
Linear recurrence for m = 3 20
Hm (n) — The number of Hamiltonian cycles on Tm,n grid graph.
Generating function is
z(z + 1)2
G3 (z) = .
1 − 2z − 4z 2 − 2z 3
H3 (n) ∼ µ3 λn3 , n → ∞,
where
√ √
q q
1 3 3
λ3 = 2 + 71 + 3 105 + 16/ 71 + 3 105 ≈ 3.365 230.
3
Linear recurrence for m = 4 21
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Roots of characteristic polynom for m = 6 25