-
5
-
-
33947280795
-
-
R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, New York, 2004).
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R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, New York, 2004).
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-
-
-
12
-
-
33646148469
-
-
T. Torsti, T. Eirola, J. Enkovaara, T. Hakala, P. Havu, V. Havu, T. Höynälänmaa, J. Ignatius, M. Lyly, I. Makkonen, T. Rantala, J. Ruokolainen, K. Ruotsalainen, E. Räsänen, H. Saarikoski, and M. J. Puska: Phys. Status Solidi B 243 (2006) 1016.
-
(2006)
Phys. Status Solidi B
, vol.243
, pp. 1016
-
-
Torsti, T.1
Eirola, T.2
Enkovaara, J.3
Hakala, T.4
Havu, P.5
Havu, V.6
Höynälänmaa, T.7
Ignatius, J.8
Lyly, M.9
Makkonen, I.10
Rantala, T.11
Ruokolainen, J.12
Ruotsalainen, K.13
Räsänen, E.14
Saarikoski, H.15
Puska, M.J.16
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13
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-
84995476612
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-
Imperial College Press, London
-
K. Hirose, T. Ono, Y. Fujimoto, and S. Tsukamoto: First-Principles Calculations in Real-Space Formalism (Imperial College Press, London, 2005).
-
(2005)
First-Principles Calculations in Real-Space Formalism
-
-
Hirose, K.1
Ono, T.2
Fujimoto, Y.3
Tsukamoto, S.4
-
15
-
-
0000721543
-
-
K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi: Chem. Phys. Lett. 313 (1999) 701.
-
(1999)
Chem. Phys. Lett
, vol.313
, pp. 701
-
-
Kitaura, K.1
Ikeo, E.2
Asada, T.3
Nakano, T.4
Uebayasi, M.5
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22
-
-
0141479340
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-
D. Raczkowski, C. Y. Fong, P. A. Schultz, R. A. Lippert, and E. B. Stechel: Phys. Rev. B 64 (2001) 155203.
-
(2001)
Phys. Rev. B
, vol.64
, pp. 155203
-
-
Raczkowski, D.1
Fong, C.Y.2
Schultz, P.A.3
Lippert, R.A.4
Stechel, E.B.5
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28
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33947223890
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No unoccupied states are used throughout the paper
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No unoccupied states are used throughout the paper.
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30
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0001587957
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G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello: Phys. Rev. B 61 (2000) 10040.
-
(2000)
Phys. Rev. B
, vol.61
, pp. 10040
-
-
Berghold, G.1
Mundy, C.J.2
Romero, A.H.3
Hutter, J.4
Parrinello, M.5
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41
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33947203535
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We assume that the size of LRs does not increase with system size
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We assume that the size of LRs does not increase with system size.
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42
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33947211645
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3) overhead is required to invert the overlap matrix S, which is minor in realistic calculations.
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3) overhead is required to invert the overlap matrix S, which is minor in realistic calculations.
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45
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33947220135
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Of course, a smoother function may be used to avoid discontinuities at the boundaries
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Of course, a smoother function may be used to avoid discontinuities at the boundaries.
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46
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0004161838
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Cambridge University Press, Cambridge
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W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery: Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1992).
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(1992)
Numerical Recipes in Fortran
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Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
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47
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33947200951
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The initial orbitals were normalized, but not orthogonalized
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The initial orbitals were normalized, but not orthogonalized.
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54
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33947210576
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LR = ∞.
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LR = ∞.
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57
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33947195138
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KR → 0, as shown in Fig. 5(f). This is also confirmed in ab initio calculations of perfect crystals.
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KR → 0, as shown in Fig. 5(f). This is also confirmed in ab initio calculations of perfect crystals.
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