Recently we developed a theoretical model of ion–atom collisions, which was made on the basis of a time-dependent density functional theory description of the electron dynamics and a classical treatment of the heavy particle motion. Taking advantage of the real-space grid method, we introduce a “coordinate space translation” technique to allow one to focus on a certain space of interest such as the region around the projectile or the target. Benchmark calculations are given for collisions between proton and oxygen over a wide range of impact energy. To extract the probability of charge transfer, the formulation of Lüdde and Dreizler [J. Phys. B 16, 3973 (1983)] has been generalized to ensemble-averaging application in the particular case of O(3P). Charge transfer total cross sections are calculated, showing fairly good agreements between experimental data and present theoretical results.
REFERENCES
1.
I.
Park
, K.
Cho
, S.
Lee
, K. S.
Kim
, and J. D.
Joannopoulos
, Comput. Mater. Sci.
21
, 291
(2001
).2.
M.
Kołaski
, H. M.
Lee
, C.
Pak
, M.
Dupuis
, and K. S.
Kim
, J. Phys. Chem. A
109
, 9419
(2005
).3.
M.
Kołaski
, H. M.
Lee
, C.
Pak
, and K. S.
Kim
, J. Am. Chem. Soc.
130
, 103
(2008
).4.
A.
Kumar
, M.
Kołaski
, H. M.
Lee
, and K. S.
Kim
, J. Phys. Chem. A
112
, 5502
(2008
).5.
U.
Saalmann
and R.
Schmidt
, Z. Phys. D: At., Mol. Clusters
38
, 153
(1996
).6.
R.
Nagano
, K.
Yabana
, T.
Tazawa
, and Y.
Abe
, J. Phys. B
32
, L65
(1999
).7.
R.
Nagano
, K.
Yabana
, T.
Tazawa
, and Y.
Abe
, Phys. Rev. A
62
, 062721
(2000
).8.
9.
J. A.
Fayeton
, M.
Barat
, J. C.
Brenot
, H.
Dunet
, Y. J.
Picard
, U.
Saalmann
, and R.
Schmidt
, Phys. Rev. A
57
, 1058
(1998
).10.
O.
Knospe
, J.
Jellinek
, U.
Saalmann
, and R.
Schmidt
, Eur. Phys. J. D
5
, 1
(1999
);Z.
Roller-Lutz
, Y.
Wang
, H. O.
Lutz
, U.
Saalmann
, and R.
Schmidt
, Phys. Rev. A
59
, R2555
(1999
).11.
U.
Saalmann
and R.
Schmidt
, Phys. Rev. Lett.
80
, 3213
(1998
).12.
K.
Yabana
, T.
Tazawa
, Y.
Abe
, and P.
Bozek
, Phys. Rev. A
57
, R3165
(1998
).13.
T.
Kunert
and R.
Schmidt
, Phys. Rev. Lett.
86
, 5258
(2001
).14.
T.
Beck
, Rev. Mod. Phys.
72
, 1041
(2000
).15.
J.
Wang
, Y.
Wang
, S.
Yu
, and D.
Kolb
, J. Phys. C
17
, 3701
(2005
).16.
J. R.
Chelikowsky
, N.
Troullier
, K.
Wu
, and Y.
Saad
, Phys. Rev. B
50
, 11355
(1994
).17.
I.
Vasiliev
, S.
Öǧüt
, and J. R.
Chelikowsky
, Phys. Rev. Lett.
82
, 1919
(1999
).18.
G. F.
Bertsch
, J. I.
Iwata
, A.
Rubio
, and K.
Yabana
, Phys. Rev. B
62
, 7998
(2000
).19.
K.
Yabana
, T.
Nakatsukasa
, J.-I.
Iwata
, and G. F.
Bertsch
, Phys. Status Solidi B
243
, 1121
(2006
).20.
R.
Kosloff
and D.
Kosloff
, J. Comput. Phys.
63
, 363
(1986
).21.
C. A.
Ullrich
, P.-G.
Reinhard
, and E.
Suraud
, Phys. Rev. A
57
, 1938
(1998
).22.
F.
Calvayrac
, P.-G.
Reinhard
, and E.
Suraud
, Ann. Phys.
255
, 125
(1997
);23.
B.
Engquist
and A.
Majda
, Proc. Natl. Acad. Sci. U.S.A.
74
, 1765
(1977
).24.
J. E.
Romate
, J. Comput. Phys.
99
, 135
(1992
);J. E.
Romate
, J. Comput. Phys.
99
, 146
(1992
).25.
R. L.
Higdon
, SIAM J. Numer. Anal.
31
, 64
(1994
).26.
S.
Yoshida
, S.
Watanabe
, C. O.
Reinhold
, and J.
Burgdörfer
, Phys. Rev. A
60
, 1113
(1999
).27.
D.
Neuhauser
and M.
Saer
, J. Chem. Phys.
90
, 4351
(1989
);D.
Neuhauser
and M.
Saer
, J. Chem. Phys.
91
, 4651
(1989
).28.
J. L.
Krause
, K. J.
Schafer
, and K. C.
Kulander
, Phys. Rev. A
45
, 4998
(1992
).29.
K.
Ishikawa
and K.
Midorikawa
, Phys. Rev. A
65
, 043405
(2002
).30.
C.
Leforestier
and R. E.
Wyatt
, J. Chem. Phys.
78
, 2334
(1983
).31.
C. W.
McCurdy
, D. A.
Horner
, and T. N.
Rescigno
, Phys. Rev. A
65
, 042714
(2002
).32.
H. J.
Lüdde
and R. M.
Dreizler
, J. Phys. B
16
, 3973
(1983
).33.
O.
Sugino
and Y.
Miyamoto
, Phys. Rev. B
59
, 2579
(1999
).34.
M. A. L.
Marques
, A.
Castro
, G. F.
Bertsch
, and A.
Rubio
, Comput. Phys. Commun.
151
, 60
(2003
);A.
Castro
, H.
Appel
, M.
Oliveira
, C. A.
Rozzi
, X.
Andrade
, F.
Lorenzen
, M. A. L.
Marques
, E. K. U.
Gross
, and A.
Rubio
, Phys. Status Solidi B
243
, 2465
(2006
).35.
J. P.
Perdew
and A.
Zunger
, Phys. Rev. B
23
, 5048
(1981
).36.
N.
Troullier
and J. L.
Martins
, Phys. Rev. B
43
, 1993
(1991
).37.
L.
Kleinman
and D. M.
Bylander
, Phys. Rev. Lett.
48
, 1425
(1982
).38.
D. M.
Heyes
, The Liquid State: Applications of Molecular Simulations
(Wiley
, England
, 1998
).39.
A.
Castro
, M. A. L.
Marques
, and A.
Rubio
, J. Chem. Phys.
121
, 3425
(2004
).40.
41.
C. A.
Ullrich
and W.
Kohn
, Phys. Rev. Lett.
87
, 093001
(2001
).42.
E.
Runge
and E. K. U.
Gross
, Phys. Rev. Lett.
52
, 997
(1984
).43.
J. G.
Muga
, J. P.
Palao
, B.
Navarro
, and I. L.
Egusquiza
, Phys. Rep.
395
, 357
(2004
).44.
A.
Kolakowska
, M. S.
Pindzola
, F.
Robicheaux
, D. R.
Schultz
, and J. C.
Wells
, Phys. Rev. A
58
, 2872
(1998
).45.
T.
Nakatsukasa
and K.
Yabana
, J. Chem. Phys.
114
, 2550
(2001
).46.
J. G.
Muga
, J. P.
Palao
, and C. R.
Leavens
, Phys. Lett. A
253
, 21
(1999
).47.
Q.
Chen
, X. H.
Ren
, S. S.
Pu
, and F.
Wang
, J. Phys. B
38
, 4291
(2005
).48.
T.
Kirchner
, H. J.
Lüdde
, M.
Horbatsch
, and R. M.
Dreizler
, Phys. Rev. A
61
, 052710
(2000
).49.
J. A.
Rutherford
and D. A.
Vroom
, J. Chem. Phys.
61
, 2514
(1974
).50.
R. F.
Stebbings
, A. C. H.
Smith
, and H.
Ehrhardt
, J. Geophys. Res.
69
, 2349
(1964
).51.
B. G.
Lindsay
, D. R.
Sieglaff
, D. A.
Schafer
, C. L.
Hakes
, K. A.
Smith
, and R. F.
Stebbings
, Phys. Rev. A
53
, 212
(1996
).52.
B.
Van Zyl
and T. M.
Steven
, in Proceedings of the 17th International Conference on Physics of Electronic and Atomic Collisions
, edited by I. E.
McCarthy
, W. R.
MacGillivray
, and M. C.
Standage
(Griffith University
, Brisbane
, 1991
), p. 437 (Abstract).53.
I. D.
Williams
, J.
Geddes
, and H. B.
Gilbody
, J. Phys. B
17
, 1547
(1984
).54.
F. J.
de Heer
, J.
Schutten
, and H.
Moustafa
, Physica
32
, 1766
(1966
).55.
W. R.
Thompson
, M. B.
Shah
, and H. B.
Gilbody
, J. Phys. B
29
, 725
(1996
).56.
L. H.
Toburen
, M. Y.
Nakai
, and R. A.
Langley
, Phys. Rev.
171
, 114
(1968
).57.
58.
C. L.
Cocke
, R. K.
Gardner
, B.
Curnutte
, T.
Bratton
, and T. K.
Saylor
, Phys. Rev. A
16
, 2248
(1977
).59.
O. J.
Kroneisen
, H. J.
Lüdde
, T.
Kirchner
, and R. M.
Dreizler
, J. Phys. A
32
, 2141
(1999
).60.
S. H.
Chen
, F.
Wang
, and J. M.
Li
, Chin. Phys. Lett.
21
, 1251
(2004
).61.
R.
van Leeuwen
and E. J.
Baerends
, Phys. Rev. A
49
, 2421
(1994
).62.
J. P.
Perdew
, R. G.
Parr
, M.
Levy
, and J. L.
Balduz
, Phys. Rev. Lett.
49
, 1691
(1982
).63.
L. J.
Sham
and M.
Schlüter
, Phys. Rev. Lett.
51
, 1888
(1983
).64.
L.
Kleinman
, Phys. Rev. B
56
, 12042
(1997
).65.
M. A. L.
Marques
, A.
Castro
, and A.
Rubio
, J. Chem. Phys.
115
, 3006
(2001
).© 2011 American Institute of Physics.
2011
American Institute of Physics
You do not currently have access to this content.
