-
7
-
-
0000287603
-
-
M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
-
(1998)
J. Chem. Phys
, vol.108
, pp. 4439
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
10
-
-
0000709260
-
-
A. Rubio, J. A. Alonso, X. Blase, L. C. B. Albas, and S. G. Louie, Phys. Rev. Lett. 77, 247 (1996).
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 247
-
-
Rubio, A.1
Alonso, J.A.2
Blase, X.3
Albas, L.C.B.4
Louie, S.G.5
-
14
-
-
33645089207
-
-
B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni, Phys. Rev. Lett. 96, 113001 (2006).
-
(2006)
Phys. Rev. Lett
, vol.96
, pp. 113001
-
-
Walker, B.1
Saitta, A.M.2
Gebauer, R.3
Baroni, S.4
-
15
-
-
18744378855
-
-
R. A. Friesner, Roc. Natl. Acad. Sci. U.S.A. 102, 6648 (2005).
-
R. A. Friesner, Roc. Natl. Acad. Sci. U.S.A. 102, 6648 (2005).
-
-
-
-
16
-
-
11944256577
-
-
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
-
(1992)
Rev. Mod. Phys
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
19
-
-
0035535380
-
-
S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
-
(2001)
Rev. Mod. Phys
, vol.73
, pp. 515
-
-
Baroni, S.1
de Gironcoli, S.2
Dal Corso, A.3
Giannozzi, P.4
-
20
-
-
0037351976
-
-
M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. 151, 60 (2003).
-
(2003)
Comput. Phys. Commun
, vol.151
, pp. 60
-
-
Marques, M.A.L.1
Castro, A.2
Bertsch, G.F.3
Rubio, A.4
-
22
-
-
33144488780
-
-
X. Qian, J. Li, X. Lin, and S. Yip, Phys. Rev. B 73, 035408 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 035408
-
-
Qian, X.1
Li, J.2
Lin, X.3
Yip, S.4
-
24
-
-
0004161838
-
-
2nd ed. Cambridge University Press, Cambridge, England
-
W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in FORTRAN: The. Art of Scientific Computing, 2nd ed. Cambridge University Press, Cambridge, England, 1992), pp. 65-67.
-
(1992)
Numerical Recipes in FORTRAN: The. Art of Scientific Computing
, pp. 65-67
-
-
Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
-
28
-
-
36048970891
-
-
Z. Bai and D. Day, in Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, edited by J. Bai, J. Demmel, J. Dongarra, A. Ruhe, and H. van der Vorst (SIAM, Philadelphia, 2000), Sec. 7.9, see also www.cs.utk.edu/dongarra/etemplates/node251.html.
-
Z. Bai and D. Day, in Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, edited by J. Bai, J. Demmel, J. Dongarra, A. Ruhe, and H. van der Vorst (SIAM, Philadelphia, 2000), Sec. 7.9, see also www.cs.utk.edu/dongarra/etemplates/node251.html.
-
-
-
-
29
-
-
36048973716
-
-
S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, and A. Kokalj, http:// www.pwscf.org/, http://www.quantum-espresso.org/.
-
S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, and A. Kokalj, http:// www.pwscf.org/, http://www.quantum-espresso.org/.
-
-
-
-
30
-
-
36048963127
-
-
Pseudopotentials taken from PWscf library, available online at http:// www.pwscf.org/pseudo.html. Files used: NCPP: Cpz-vbc.UPF; USPP: C.pz-rrkjus.UPF.
-
Pseudopotentials taken from PWscf library, available online at http:// www.pwscf.org/pseudo.html. Files used: NCPP: "Cpz-vbc.UPF"; USPP: "C.pz-rrkjus.UPF."
-
-
-
|