-
4
-
-
33744671412
-
-
P. Ordejón, D. A. Drabold, M. P. Grumbach, and R. M. Martin, Phys. Rev. B 48, 14646 (1993).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 14646
-
-
Ordejón, P.1
Drabold, D.A.2
Grumbach, M.P.3
Martin, R.M.4
-
5
-
-
0000729582
-
-
P. Ordejón, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 1456
-
-
Ordejón, P.1
Drabold, D.A.2
Martin, R.M.3
Grumbach, M.P.4
-
18
-
-
0001563650
-
-
18. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989). For a study of the performance of these basis sets by projecting plane-waves results see, D. Sánchez-Portal, E. Artacho and, J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
-
(1989)
Phys. Rev. B
, vol.40
, pp. 3979
-
-
Sankey, O.F.1
Niklewski, D.J.2
-
19
-
-
0030142504
-
-
O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989). For a study of the performance of these basis sets by projecting plane-waves results see, D. Sánchez-Portal, E. Artacho and, J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
-
(1996)
J. Phys.: Condens. Matter
, vol.8
, pp. 3859
-
-
Sánchez-Portal, D.1
Artacho, E.2
Soler, J.M.3
-
20
-
-
0003718311
-
-
Elsevier Science, Amsterdam
-
19. S. Huzinaga, et al., Gaussian Basis Sets for Molecular Calculations (Elsevier Science, Amsterdam, 1984); R. Poirier, R. Kari, and R. Csizmadia, Handbook of Gaussian Basis Sets (Elsevier Science, 1985).
-
(1984)
Gaussian Basis Sets for Molecular Calculations
-
-
Huzinaga, S.1
-
21
-
-
0003964564
-
-
Elsevier Science
-
S. Huzinaga, et al., Gaussian Basis Sets for Molecular Calculations (Elsevier Science, Amsterdam, 1984); R. Poirier, R. Kari, and R. Csizmadia, Handbook of Gaussian Basis Sets (Elsevier Science, 1985).
-
(1985)
Handbook of Gaussian Basis Sets
-
-
Poirier, R.1
Kari, R.2
Csizmadia, R.3
-
22
-
-
85033282921
-
-
For the case where they do overlap a simple pairwise interaction correction is simply added to the energy
-
For the case where they do overlap a simple pairwise interaction correction is simply added to the energy.
-
-
-
-
23
-
-
85033284594
-
-
note
-
The energy cutoff in the context of planewave codes is the one used to represent the wave functions. The density requires four times that value, i.e., a planewave calculation converging with a cutoff of 50 Ry, requires 200 Ry for the density. Figure 1 shows that our code converges diamond with 50 Ry directly for the density.
-
-
-
-
26
-
-
0001042824
-
-
F. Sim, A. St-Amant, I. Papai, and D. R. Salanub, J. Am. Chem. Soc. 114, 4391 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, F.1
St-Amant, A.2
Papai, I.3
Salanub, D.R.4
-
28
-
-
4243553426
-
-
26. A. D. Becke, Phys. Rev. A 38, 3098 (1968); A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
-
(1968)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
29
-
-
34250817103
-
-
A. D. Becke, Phys. Rev. A 38, 3098 (1968); A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
30
-
-
0003754095
-
-
P. Ziesche and H. Eschrig, Eds. Berlin, Akademie Verlag
-
J. P. Perdew, in Electronic Structure of Solids '91, P. Ziesche and H. Eschrig, Eds. (Berlin, Akademie Verlag, 1991).
-
(1991)
Electronic Structure of Solids '91
-
-
Perdew, J.P.1
-
31
-
-
36549097731
-
-
M. J. Frisch, J. E. Del Bene, J. S. Binkley, and H. F. Schaeffer III, J. Chem. Phys. 84, 2279 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 2279
-
-
Frisch, M.J.1
Del Bene, J.E.2
Binkley, J.S.3
Schaeffer III, H.F.4
-
32
-
-
3242863490
-
-
W. Saenger, Ed. New York, Springer Verlag
-
R. Chandrasekaran and S. Arnott, in Landolt-Börnstein New Serries, Group VII: Byophysics, Vol. 1, Nucleic Acids, Subvolume b: Crystallographic and Structural Data II, W. Saenger, Ed. (New York, Springer Verlag, 1989).
-
(1989)
Landolt-Börnstein New Serries, Group VII: Byophysics, Vol. 1, Nucleic Acids, Subvolume B: Crystallographic and Structural Data II
, vol.1
-
-
Chandrasekaran, R.1
Arnott, S.2
-
33
-
-
0000455522
-
-
Calculations on a similar isolated DNA segment with 10 cytosine-guanine base pairs using the non-self-consistent Harris functional, with some modifications for the H-bonds, can be found in J. Lewis, P. Ordejón, and O. Sankey, Phys. Rev. B 55, 6880 (1997).
-
(1997)
Phys. Rev. B
, vol.55
, pp. 6880
-
-
Lewis, J.1
Ordejón, P.2
Sankey, O.3
-
36
-
-
0003458038
-
-
New York, Springer Verlag, and references therein
-
W. Saenger, Principles of Nucleic Acid Structure (New York, Springer Verlag, 1984), pp. 123 and 124 and references therein.
-
(1984)
Principles of Nucleic Acid Structure
, pp. 123
-
-
Saenger, W.1
|