-
2
-
-
11944256577
-
-
For a recent review, see M. C. Payne, D. C. Allan, M. P. Teter, 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
Allan, D.C.2
Teter, M.P.3
Arias, T.A.4
Joannopoulos, J.D.5
-
3
-
-
0000636413
-
-
See, for example, I. Stich, M. C. Payne, R. D. King-Smith, and J.-S. Lin, Phys. Rev. Lett. 68, 1351 (1992); K. D. Brommer, M. Needels, B. E. Larson, and J. D. Joannopoulos, Ibid. 68, 1355 (1992); P. Boguslawski, Q.-M. Zhang, Z. Zhang, and J. Bernhole, Ibid. 72, 3694 (1994).
-
(1992)
Phys. Rev. Lett.
, vol.68
, pp. 1351
-
-
Stich, I.1
Payne, M.C.2
King-Smith, R.D.3
Lin, J.-S.4
-
4
-
-
0000544910
-
-
See, for example, I. Stich, M. C. Payne, R. D. King-Smith, and J.-S. Lin, Phys. Rev. Lett. 68, 1351 (1992); K. D. Brommer, M. Needels, B. E. Larson, and J. D. Joannopoulos, Ibid. 68, 1355 (1992); P. Boguslawski, Q.-M. Zhang, Z. Zhang, and J. Bernhole, Ibid. 72, 3694 (1994).
-
(1992)
Phys. Rev. Lett.
, vol.68
, pp. 1355
-
-
Brommer, K.D.1
Needels, M.2
Larson, B.E.3
Joannopoulos, J.D.4
-
5
-
-
4244193879
-
-
See, for example, I. Stich, M. C. Payne, R. D. King-Smith, and J.-S. Lin, Phys. Rev. Lett. 68, 1351 (1992); K. D. Brommer, M. Needels, B. E. Larson, and J. D. Joannopoulos, Ibid. 68, 1355 (1992); P. Boguslawski, Q.-M. Zhang, Z. Zhang, and J. Bernhole, Ibid. 72, 3694 (1994).
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 3694
-
-
Boguslawski, P.1
Zhang, Q.-M.2
Zhang, Z.3
Bernhole, J.4
-
7
-
-
0000824211
-
-
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B. 41, 1227 (1990); J.-S. Lin, A. Qteish, M. C. Payne, V. Heine, Ibid. 47, 4174 (1993); G. Li and S. Rabii, unpublished (1992).
-
(1990)
Phys. Rev. B.
, vol.41
, pp. 1227
-
-
Rappe, A.M.1
Rabe, K.M.2
Kaxiras, E.3
Joannopoulos, J.D.4
-
8
-
-
0001139472
-
-
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B. 41, 1227 (1990); J.-S. Lin, A. Qteish, M. C. Payne, V. Heine, Ibid. 47, 4174 (1993); G. Li and S. Rabii, unpublished (1992).
-
(1993)
Phys. Rev. B.
, vol.47
, pp. 4174
-
-
Lin, J.-S.1
Qteish, A.2
Payne, M.C.3
Heine, V.4
-
9
-
-
0000824211
-
-
unpublished
-
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B. 41, 1227 (1990); J.-S. Lin, A. Qteish, M. C. Payne, V. Heine, Ibid. 47, 4174 (1993); G. Li and S. Rabii, unpublished (1992).
-
(1992)
-
-
Li, G.1
Rabii, S.2
-
11
-
-
2842603087
-
-
F. Gygi, Europhys. Lett. 19, 6617 (1992); F. Gygi, Phys. Rev. B 48, 11692 (1993).
-
(1992)
Europhys. Lett.
, vol.19
, pp. 6617
-
-
Gygi, F.1
-
12
-
-
4244217973
-
-
F. Gygi, Europhys. Lett. 19, 6617 (1992); F. Gygi, Phys. Rev. B 48, 11692 (1993).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 11692
-
-
Gygi, F.1
-
13
-
-
4243455842
-
-
D. R. Hamann, Phys. Rev. B 51, 7337 (1995); 51, 9508 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 7337
-
-
Hamann, D.R.1
-
14
-
-
26744455565
-
-
D. R. Hamann, Phys. Rev. B 51, 7337 (1995); 51, 9508 (1995).
-
(1995)
Phys. Rev. B
, pp. 9508
-
-
-
15
-
-
0000683658
-
-
A. Devenyi, K. Cho, T. A. Arias, and J. D. Joannopoulos, Phys. Rev. B 49, 13373 (1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 13373
-
-
Devenyi, A.1
Cho, K.2
Arias, T.A.3
Joannopoulos, J.D.4
-
17
-
-
0001106308
-
-
T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992); Phys. Rev. B 45, 1538 (1992).
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 1077
-
-
Arias, T.A.1
Payne, M.C.2
Joannopoulos, J.D.3
-
18
-
-
26744456062
-
-
T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992); Phys. Rev. B 45, 1538 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 1538
-
-
-
20
-
-
84966233568
-
-
A. Brandt Math. Comp. 31, 333 (1977); GMD Studien, 85, 1 (1984).
-
(1977)
Math. Comp.
, vol.31
, pp. 333
-
-
Brandt, A.1
-
21
-
-
84966233568
-
-
A. Brandt Math. Comp. 31, 333 (1977); GMD Studien, 85, 1 (1984).
-
(1984)
GMD Studien
, vol.85
, pp. 1
-
-
-
22
-
-
0011621942
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1991)
Phys. Rev. Lett.
, vol.66
, pp. 1438
-
-
Yang, W.1
-
23
-
-
3843075351
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 3547
-
-
Galli, G.1
Parrinello, M.2
-
24
-
-
33645704666
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 9973
-
-
Mauri, F.1
Galli, G.2
Car, R.3
-
25
-
-
33744671412
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 14646
-
-
Ordejón, P.1
Drabold, D.A.2
Grumbach, M.P.3
Martin, R.M.4
-
26
-
-
0000303596
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1995)
Phys. Rev. B
, vol.52
, pp. 1640
-
-
Kim, J.1
Mauri, F.2
Galli, G.3
-
27
-
-
0000730460
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1996)
Phys. Rev. B
, vol.53
-
-
Ordejón, P.1
Artacho, E.2
Soler, J.M.3
-
28
-
-
0006838610
-
-
W. Yang, Phys. Rev. Lett. 66, 1438 (1991); G. Galli and M. Parrinello, Ibid. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); P. Ordejón, D. A. Drabold, M. P: Grumbach, and R. M. Martin, Ibid. 48, 14646 (1993); J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995); P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996); and D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
-
(1997)
Int. J. Quant. Chem.
, vol.65
, pp. 453
-
-
Sánchez-Portal, D.1
Ordejón, P.2
Artacho, E.3
Soler, J.M.4
-
29
-
-
84956123907
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1992)
Europhys. Lett.
, vol.17
, pp. 547
-
-
Baroni, S.1
Giannozzi, P.2
-
30
-
-
84956123907
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 10091
-
-
Li, X.-P.1
Nunes, R.2
Vanderbilt, D.3
-
31
-
-
0001586626
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 10895
-
-
Daw, M.1
-
32
-
-
0000244042
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17811
-
-
Hierse, W.1
Stechel, F.2
-
33
-
-
4244168143
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 122
-
-
Goedecker, S.1
Colombo, L.2
-
34
-
-
0001351072
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 10157
-
-
Hernandez, E.1
Gillan, M.J.2
-
35
-
-
2842614806
-
-
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); X.-P. Li, R. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10091 (1993); M. Daw, Ibid. 47, 10895 (1993); W. Hierse and F. Stechel, Ibid. 50, 17811 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernandez, C. M. Goringe, and M. J. Gillan, Ibid. 53, 7147 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 7147
-
-
Hernandez, E.1
Goringe, C.M.2
Gillan, M.J.3
-
37
-
-
3843133047
-
-
J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994); X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ibid. 50, 12234 (1994); J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad Ibid. 53 12071 (1996); X. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Comm. 96, 231 (1996).
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 1240
-
-
Chelikowsky, J.R.1
Troullier, N.2
Saad, Y.3
-
38
-
-
0001360121
-
-
J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994); X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ibid. 50, 12234 (1994); J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad Ibid. 53 12071 (1996); X. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Comm. 96, 231 (1996).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 11355
-
-
Chelikowsky, J.R.1
Troullier, N.2
Wu, K.3
Saad, Y.4
-
39
-
-
0000196211
-
-
J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994); X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ibid. 50, 12234 (1994); J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad Ibid. 53 12071 (1996); X. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Comm. 96, 231 (1996).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 12234
-
-
Jing, X.1
Troullier, N.2
Dean, D.3
Binggeli, N.4
Chelikowsky, J.R.5
Wu, K.6
Saad, Y.7
-
40
-
-
0001664990
-
-
J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994); X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ibid. 50, 12234 (1994); J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad Ibid. 53 12071 (1996); X. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Comm. 96, 231 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 12071
-
-
Chelikowsky, J.R.1
Jing, X.2
Wu, K.3
Saad, Y.4
-
41
-
-
0029391745
-
-
J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994); X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ibid. 50, 12234 (1994); J. R. Chelikowsky, X. Jing, K. Wu, and Y. Saad Ibid. 53 12071 (1996); X. Jing, N. Troullier, and J. R. Chelikowsky, Solid State Comm. 96, 231 (1996).
-
(1996)
Solid State Comm.
, vol.96
, pp. 231
-
-
Jing, X.1
Troullier, N.2
Chelikowsky, J.R.3
-
43
-
-
0000054413
-
-
E. L. Briggs, D. J. Sullivan, and J. Bernhole, Phys. Rev. B 52, R5471 (1995); Ibid. 54, 14362 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 14362
-
-
-
46
-
-
12044256405
-
-
K. Cho, T. A. Arias, J. D. Joannopoulos, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993).
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 1808
-
-
Cho, K.1
Arias, T.A.2
Joannopoulos, J.D.3
Lam, P.K.4
-
48
-
-
85033304379
-
-
San Fransisco
-
E. J. Bylaska, S. R. Kohn, S. B. Baden, A. Edelman, R. Kawai, M. Elizabeth, G. Ong, and J. H. Weare, presented at the Sixth SIAM Conference on Parallel Processing for Scientific Computing, San Fransisco (1995).
-
(1995)
Sixth SIAM Conference on Parallel Processing for Scientific Computing
-
-
Bylaska, E.J.1
Kohn, S.R.2
Baden, S.B.3
Edelman, A.4
Kawai, R.5
Elizabeth, M.6
Ong, G.7
Weare, J.H.8
-
49
-
-
0000767995
-
-
K. A. Iyer, M. P. Merrick, and T. L. Beck, J. Chem. Phys. 103, 227 (1995); T. L. Beck, K. A. Iyer, and M. P. Merrick, Proc. Sixth International Conference on Density Functional Theory, Paris (1995); and T. L. Beck, Int. J. Quant. Chem. 65, 477 (1997).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 227
-
-
Iyer, K.A.1
Merrick, M.P.2
Beck, T.L.3
-
50
-
-
0000767995
-
-
Paris
-
K. A. Iyer, M. P. Merrick, and T. L. Beck, J. Chem. Phys. 103, 227 (1995); T. L. Beck, K. A. Iyer, and M. P. Merrick, Proc. Sixth International Conference on Density Functional Theory, Paris (1995); and T. L. Beck, Int. J. Quant. Chem. 65, 477 (1997).
-
(1995)
Proc. Sixth International Conference on Density Functional Theory
-
-
Beck, T.L.1
Iyer, K.A.2
Merrick, M.P.3
-
51
-
-
0001725405
-
-
K. A. Iyer, M. P. Merrick, and T. L. Beck, J. Chem. Phys. 103, 227 (1995); T. L. Beck, K. A. Iyer, and M. P. Merrick, Proc. Sixth International Conference on Density Functional Theory, Paris (1995); and T. L. Beck, Int. J. Quant. Chem. 65, 477 (1997).
-
(1997)
Int. J. Quant. Chem.
, vol.65
, pp. 477
-
-
Beck, T.L.1
-
54
-
-
85033315592
-
-
note
-
To be precise, the LDA exchange-correlation potential is not represented exactly in a plane-wave basis because it is a nonlinear function of the density. However, its contribution to the high-frequency variation is small.
-
-
-
-
55
-
-
85033325664
-
-
We assume that the electronic charge density is expanded with an energy cutoff twice as large as that of the wave functions
-
We assume that the electronic charge density is expanded with an energy cutoff twice as large as that of the wave functions.
-
-
-
-
59
-
-
34547564932
-
-
H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937); R. P. Feynmann, Phys. Rev. 56, 340 (1939).
-
(1939)
Phys. Rev.
, vol.56
, pp. 340
-
-
Feynmann, R.P.1
-
63
-
-
0000726819
-
-
J. Tersoff, Phys. Rev. Lett. 56, 632 (1966); Phys. Rev. Lett. 61, 2879 (1988); Phys. Rev. B 37, 6991 (1988); D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
-
(1966)
Phys. Rev. Lett.
, vol.56
, pp. 632
-
-
Tersoff, J.1
-
64
-
-
4243420264
-
-
J. Tersoff, Phys. Rev. Lett. 56, 632 (1966); Phys. Rev. Lett. 61, 2879 (1988); Phys. Rev. B 37, 6991 (1988); D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 2879
-
-
-
65
-
-
16444366630
-
-
J. Tersoff, Phys. Rev. Lett. 56, 632 (1966); Phys. Rev. Lett. 61, 2879 (1988); Phys. Rev. B 37, 6991 (1988); D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 6991
-
-
-
66
-
-
33644817086
-
-
J. Tersoff, Phys. Rev. Lett. 56, 632 (1966); Phys. Rev. Lett. 61, 2879 (1988); Phys. Rev. B 37, 6991 (1988); D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
-
(1990)
Phys. Rev. B
, vol.42
, pp. 9458
-
-
Brenner, D.W.1
-
74
-
-
85033309934
-
-
to appear
-
M. A. L. Johnson, Z. Yu, C. Boney, W. H. Rowland Jr., W. C. Hughes, J. W. Cook Jr., J. F. Schetzina, N. A. El-Masry, M. T. Leonard, H. S. Kong, and J. A. Edmond, MRS Proceedings, to appear.
-
MRS Proceedings
-
-
Johnson, M.A.L.1
Yu, Z.2
Boney, C.3
Rowland Jr., W.H.4
Hughes, W.C.5
Cook Jr., J.W.6
Schetzina, J.F.7
El-Masry, N.A.8
Leonard, M.T.9
Kong, H.S.10
Edmond, J.A.11
-
77
-
-
34547809547
-
-
S. Nose, J. Chem. Phys. 81, 511 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985); G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511
-
-
Nose, S.1
-
78
-
-
0001538909
-
-
S. Nose, J. Chem. Phys. 81, 511 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985); G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695
-
-
Hoover, W.G.1
-
79
-
-
36449000062
-
-
S. Nose, J. Chem. Phys. 81, 511 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985); G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635
-
-
Martyna, G.J.1
Klein, M.L.2
Tuckerman, M.3
-
82
-
-
85033311152
-
-
M. G. Wensell, E. L. Briggs, C. Roland, and J. Bernholc, to appear
-
M. G. Wensell, E. L. Briggs, C. Roland, and J. Bernholc, to appear.
-
-
-
-
84
-
-
24244438779
-
-
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994); Chem. Phys. Lett. 253, 268 (1996).
-
(1994)
Chem. Phys. Lett.
, vol.230
, pp. 8
-
-
White, C.A.1
Johnson, B.G.2
Gill, P.M.W.3
Head-Gordon, M.4
-
85
-
-
0030567425
-
-
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994); Chem. Phys. Lett. 253, 268 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.253
, pp. 268
-
-
-
89
-
-
77956779984
-
-
A. D. Becke, J. Chem. Phys. 96, 2155 (1992); J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155
-
-
Becke, A.D.1
-
90
-
-
23244460838
-
-
A. D. Becke, J. Chem. Phys. 96, 2155 (1992); J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
93
-
-
33744568942
-
-
A. F. Wright and J. S. Nelson, Phys. Rev. B 50, 2159 (1994); Phys. Rev. B 51, 7866 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 7866
-
-
|