A new method for Ewald summation in planar/slablike geometry, i.e., systems where periodicity applies in two dimensions and the last dimension is “free” (2P), is presented. We employ a spectral representation in terms of both Fourier series and integrals. This allows us to concisely derive both the 2P Ewald sum and a fast particle mesh Ewald (PME)-type method suitable for large-scale computations. The primary results are: (i) close and illuminating connections between the 2P problem and the standard Ewald sum and associated fast methods for full periodicity; (ii) a fast, O(N log N), and spectrally accurate PME-type method for the 2P k-space Ewald sum that uses vastly less memory than traditional PME methods; (iii) errors that decouple, such that parameter selection is simplified. We give analytical and numerical results to support this.

1.
O.
Takemoto
,
T.
Ohyama
, and
A.
Tohsaki
,
Prog. Theor. Phys.
109
,
563
(
2003
).
3.
R. W.
Hockney
and
J. W.
Eastwood
,
Computer Simulation Using Particles
(
IOP
,
1998
).
4.
T.
Darden
,
D.
York
, and
L.
Pedersen
,
J. Chem. Phys.
98
,
10089
(
1993
).
5.
U.
Essmann
,
L.
Perera
,
M. L.
Berkowitz
,
T.
Darden
,
H.
Lee
, and
L. G.
Pedersen
,
J. Chem. Phys.
103
,
8577
(
1995
).
6.
M.
Deserno
and
C.
Holm
,
J. Chem. Phys.
109
,
7678
(
1998
).
7.
Y. B.
Shan
,
J. L.
Klepeis
,
M. P.
Eastwood
,
R. O.
Dror
, and
D. E.
Shaw
,
J. Chem. Phys.
122
,
054101
(
2005
).
8.
P.
Koehl
,
Curr. Opin. Struct. Biol.
16
,
142
(
2006
).
9.
A.
Grzybowski
,
E.
Gwozdz
, and
A.
Brodka
,
Phys. Rev. B
61
,
6706
(
2000
).
10.
S. W.
de Leeuw
,
J. W.
Perram
, and
E. R.
Smith
,
Proc. R. Soc. London, Ser. A
373
,
27
(
1980
).
12.
D. M.
Heyes
,
M.
Barber
, and
J. H. R.
Clarke
,
J. Chem. Soc., Faraday Trans. 2
73
,
1485
(
1977
).
13.
D. M.
Heyes
,
J. Chem. Phys.
74
,
1924
(
1981
).
14.
D. M.
Heyes
and
F.
van Swol
,
J. Chem. Phys.
75
,
5051
(
1981
).
15.
D. M.
Heyes
,
Phys. Rev. B
30
,
2182
(
1984
).
16.
S. W.
de Leeuw
and
J. W.
Perram
,
Mol. Phys.
37
,
1313
(
1979
).
17.
M.
Kawata
and
U.
Nagashima
,
Chem. Phys. Lett.
340
,
165
(
2001
).
18.
Y. J.
Rhee
,
J. W.
Halley
,
J.
Hautman
, and
A.
Rahman
,
Phys. Rev. B
40
,
36
(
1989
).
21.
B.
Nijboer
and
F.
de Wette
,
Physica
23
,
309
(
1957
).
25.
A.
Arnold
and
C.
Holm
,
Chem. Phys. Lett.
354
,
324
(
2002
).
26.
E.
Spohr
,
J. Chem. Phys.
107
,
6342
(
1997
).
27.
I. C.
Yeh
and
M. L.
Berkowitz
,
J. Chem. Phys.
111
,
3155
(
1999
).
28.
P. S.
Crozier
,
R. L.
Rowley
,
E.
Spohr
, and
D.
Henderson
,
J. Chem. Phys.
112
,
9253
(
2000
).
29.
A.
Arnold
,
J.
de Joannis
, and
C.
Holm
,
J. Chem. Phys.
117
,
2496
(
2002
).
30.
J.
de Joannis
,
A.
Arnold
, and
C.
Holm
,
J. Chem. Phys.
117
,
2503
(
2002
).
31.
M.
Kawata
,
M.
Mikami
, and
U.
Nagashima
,
J. Chem. Phys.
115
,
4457
(
2001
).
32.
M.
Kawata
and
M.
Mikami
,
Chem. Phys. Lett.
340
,
157
(
2001
).
33.
M.
Kawata
,
M.
Mikami
, and
U.
Nagashima
,
J. Chem. Phys.
116
,
3430
(
2002
).
34.
M.
Mazars
,
J. Chem. Phys.
117
,
3524
(
2002
).
35.
M.
Kawata
,
M.
Mikami
, and
U.
Nagashima
,
J. Chem. Phys.
117
,
3526
(
2002
).
36.
S. A.
Ghasemi
,
A.
Neelov
, and
S.
Goedecker
,
J. Chem. Phys.
127
,
224102
(
2007
).
37.
L.
Genovese
,
T.
Deutsch
, and
S.
Goedecker
,
J. Chem. Phys.
127
,
054704
(
2007
).
38.
A.
Neelov
,
S. A.
Ghasemi
, and
S.
Goedecker
,
J. Chem. Phys.
127
,
024109
(
2007
).
39.
Tables of Integral Transforms
, edited by
A.
Erdelyi
(
McGraw-Hill
,
1954
), Vol. 1.
40.
Table of Integrals, Series, and Products
, 7th ed., edited by
D.
Zwillinger
(
Academic
,
2007
).
41.
D.
Lindbo
and
A.-K.
Tornberg
,
J. Comput. Phys.
230
,
8744
(
2011
).
42.
L.
Greengard
and
J. Y.
Lee
,
SIAM Rev.
46
,
443
(
2004
).
43.
A.
Dutt
and
V.
Rokhlin
,
SIAM J. Sci. Comput.
14
,
1368
(
1993
).
44.
W. H.
Press
,
S. A.
Teukolsky
,
W. T.
Vetterling
, and
B. P.
Flannery
,
Numerical Recipes 3rd Edition: The Art of Scientific Computing
(
Cambridge University Press
,
2007
).
45.
L. N. G.
Filon
,
Proc. Roy Soc. Edinburgh
49
,
38
(
1928–29
).
46.
A.
Iserles
,
IMA J. Numer. Anal.
24
,
365
(
2004
).
47.
A.
Iserles
and
S.
Noersett
,
BIT
44
,
755
(
2004
).
48.
M.
Narasimhan
and
M.
Karthikeyan
,
IEEE Trans. Antennas Propag.
32
,
404
(
1984
).
49.
T. J.
Rivlin
,
Chebyshev Polynomials: From Approximation Theory to Algebra and Number Theory
, 2nd ed. (
Wiley-Interscience
,
1990
).
50.
T. J.
Rivlin
,
An Introduction to the Approximation of Functions
(
Dover
,
2010
).
51.
J.
Kolafa
and
J. W.
Perram
,
Mol. Simul.
9
,
351
(
1992
).
52.
53.
M. P.
Allen
and
D. J.
Tildesley
,
Computer Simulation of Liquids
(
Oxford University Press
,
1989
).
54.
R. M.
Corless
,
G. H.
Gonnet
,
D. E. G.
Hare
,
D. J.
Jeffrey
, and
D. E.
Knuth
,
Adv. Comput. Math.
5
,
329
(
1996
).
55.
M. A.
Pinsky
,
Introduction to Fourier Analysis and Wavelets
, Graduate Studies in Mathematics Vol. 102 (
American Mathematical Society
,
2009
).
56.
A.
Vretblad
,
Fourier Analysis and Its Applications
(
Springer
,
2003
).
You do not currently have access to this content.