-
1
-
-
24144457619
-
-
edited by M. Rieth and W. Schommers (American Scientific, Stevenson Ranch, CA
-
G. Lu and E. Kaxiras, in Handbook of Theoretical and Computational Nanotechnology, edited by, M. Rieth, and, W. Schommers, (American Scientific, Stevenson Ranch, CA, 2004), Chap..
-
(2004)
Handbook of Theoretical and Computational Nanotechnology
-
-
Lu, G.1
Kaxiras, E.2
-
2
-
-
33846570818
-
-
TCACFW 1432-881X 10.1007/s00214-006-0143-z
-
H. Lin and D. G. Truhlar, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0143-z 117, 185 (2007).
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185
-
-
Lin, H.1
Truhlar, D.G.2
-
3
-
-
0037197988
-
-
PNASA6 0027-8424 10.1073/pnas.062012699
-
F. F. Abraham, R. Walkup, H. Gao, M. Duchaineau, T. de la Rubia, and M. Seager, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.062012699 99, 5777 (2002).
-
(2002)
Proc. Natl. Acad. Sci. U.S.A.
, vol.99
, pp. 5777
-
-
Abraham, F.F.1
Walkup, R.2
Gao, H.3
Duchaineau, M.4
De La Rubia, T.5
Seager, M.6
-
4
-
-
0030158774
-
-
PMAADG 0141-8610 10.1080/01418619608243000
-
E. B. Tadmor, M. Ortiz, and R. Phillips, Philos. Mag. A PMAADG 0141-8610 10.1080/01418619608243000 73, 1529 (1996).
-
(1996)
Philos. Mag. a
, vol.73
, pp. 1529
-
-
Tadmor, E.B.1
Ortiz, M.2
Phillips, R.3
-
5
-
-
84962367344
-
-
edited by K. B. Libkowitz and D. B. Boyd (VCH, New York
-
J. Gao, in Reviews in Computational Chemistry, edited by, K. B. Libkowitz, and, D. B. Boyd, (VCH, New York, 1996), pp. 119-185.
-
(1996)
Reviews in Computational Chemistry
, pp. 119-185
-
-
Gao, J.1
-
6
-
-
17244374413
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.60.2391
-
J. Q. Broughton, F. F. Abraham, N. Bernstein, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.2391 60, 2391 (1999).
-
(1999)
Phys. Rev. B
, vol.60
, pp. 2391
-
-
Broughton, J.Q.1
Abraham, F.F.2
Bernstein, N.3
Kaxiras, E.4
-
7
-
-
33244497965
-
-
edited by L. P. Kubin, J. L. Bassani, K. Cho, H. Gao, and R. L. B. Selinger, MRS Symposia Proceedings No. 653 (Materials Research Society, Pittsburgh
-
N. Bernstein and D. Hess, Multiscale Modelling of Materials, edited by, L. P. Kubin,,, J. L. Bassani,,, K. Cho,,, H. Gao,, and, R. L. B. Selinger,, MRS Symposia Proceedings No. 653 (Materials Research Society, Pittsburgh, 2001), p. Z2.7.1.
-
(2001)
Multiscale Modelling of Materials
, pp. 271
-
-
Bernstein, N.1
Hess, D.2
-
8
-
-
0035920757
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.87.086104
-
E. Lidorikis, M. E. Bachlechner, R. K. Kalia, A. Nakano, P. Vashishta, and G. Z. Voyiadjis, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87. 086104 87, 086104 (2001).
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 086104
-
-
Lidorikis, E.1
Bachlechner, M.E.2
Kalia, R.K.3
Nakano, A.4
Vashishta, P.5
Voyiadjis, G.Z.6
-
9
-
-
0033100627
-
-
JMPSA8 0022-5096 10.1016/S0022-5096(98)00051-9
-
V. B. Shenoy, R. Miller, E. B. Tadmor, D. Rodney, R. Phillips, and M. Ortiz, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/S0022-5096(98)00051-9 47, 611 (1999).
-
(1999)
J. Mech. Phys. Solids
, vol.47
, pp. 611
-
-
Shenoy, V.B.1
Miller, R.2
Tadmor, E.B.3
Rodney, D.4
Phillips, R.5
Ortiz, M.6
-
10
-
-
0000025761
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(98)00939-7
-
N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00939-7 295, 129 (1998).
-
(1998)
Chem. Phys. Lett.
, vol.295
, pp. 129
-
-
Govind, N.1
Wang, Y.A.2
Da Silva, A.J.R.3
Carter, E.A.4
-
11
-
-
20344388522
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.71.094101
-
N. Choly, G. Lu, Weinan E., and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.094101 71, 094101 (2005).
-
(2005)
Phys. Rev. B
, vol.71
, pp. 094101
-
-
Choly, N.1
Lu, G.2
Weinan, E.3
Kaxiras, E.4
-
12
-
-
33244470401
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.73.024108
-
G. Lu, E. B. Tadmor, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.024108 73, 024108 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 024108
-
-
Lu, G.1
Tadmor, E.B.2
Kaxiras, E.3
-
14
-
-
0001753666
-
-
CHIMAD 0009-4293
-
T. Mordasini and W. Thiel, Chimia CHIMAD 0009-4293 52, 288 (1998).
-
(1998)
Chimia
, vol.52
, pp. 288
-
-
Mordasini, T.1
Thiel, W.2
-
15
-
-
0041411449
-
-
ACSMC8 0097-6156
-
T. K. Woo, P. M. Margl, L. Deng, L. Cavallo, and T. Ziegler, ACS Symp. Ser. ACSMC8 0097-6156 721, 173 (1999).
-
(1999)
ACS Symp. Ser.
, vol.721
, pp. 173
-
-
Woo, T.K.1
Margl, P.M.2
Deng, L.3
Cavallo, L.4
Ziegler, T.5
-
16
-
-
0012576082
-
-
edited by J. Grotendorst (NIC, Princeton
-
P. Sherwood, in Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (NIC, Princeton, 2000), vol. 3, p. 285.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 285
-
-
Sherwood, P.1
-
17
-
-
0036025446
-
-
ARPLAP 0066-426X 10.1146/annurev.physchem.53.091301.150114
-
J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.53.091301.150114 53, 467 (2002).
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 467
-
-
Gao, J.1
Truhlar, D.G.2
-
18
-
-
18544383450
-
-
JMPSA8 0022-5096 10.1016/j.jmps.2005.01.008
-
X. Li and W. E., J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/j.jmps.2005.01.008 53, 1650 (2005).
-
(2005)
J. Mech. Phys. Solids
, vol.53
, pp. 1650
-
-
Li, X.1
-
19
-
-
33748354708
-
-
JCPSA6 0021-9606 10.1063/1.2336428
-
P. Huang and E. A. Carter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2336428 125, 084102 (2006).
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 084102
-
-
Huang, P.1
Carter, E.A.2
-
21
-
-
0001689864
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.45.13196
-
L. W. Wang and M. P. Teter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13196 45, 13196 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13196
-
-
Wang, L.W.1
Teter, M.P.2
-
22
-
-
0001549358
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.60.16350
-
Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999).
-
(1999)
Phys. Rev. B
, vol.60
, pp. 16350
-
-
Wang, Y.A.1
Govind, N.2
Carter, E.A.3
-
23
-
-
0042113153
-
-
PRVAAH 0096-8250 10.1103/PhysRev.140.A1133
-
W. Kohn and L. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.2
-
24
-
-
4244079381
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.29.6443
-
M. S. Daw and M. I. Baskes, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.6443 29, 6443 (1984).
-
(1984)
Phys. Rev. B
, vol.29
, pp. 6443
-
-
Daw, M.S.1
Baskes, M.I.2
-
25
-
-
0037060022
-
-
SSCOA4 0038-1098 10.1016/S0038-1098(01)00500-2
-
N. Choly and E. Kaxiras, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(01)00500-2 121, 281 (2002).
-
(2002)
Solid State Commun.
, vol.121
, pp. 281
-
-
Choly, N.1
Kaxiras, E.2
-
27
-
-
33846238566
-
-
ZEPYAA 0044-3328 10.1007/BF01351576
-
E. Fermi, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01351576 48, 73 (1928).
-
(1928)
Z. Phys.
, vol.48
, pp. 73
-
-
Fermi, E.1
-
28
-
-
22744447543
-
-
ZEPYAA 0044-3328 10.1007/BF01337700
-
C. F. von Weizsacker, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01337700 96, 431 (1935).
-
(1935)
Z. Phys.
, vol.96
, pp. 431
-
-
Von Weizsacker, C.F.1
-
30
-
-
26144450583
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
J. P. Perdew, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
32
-
-
12844286241
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.47.558
-
G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993);
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
33
-
-
27744460065
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
-
G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251
-
-
Kresse, G.1
Hafner, J.2
-
34
-
-
2442537377
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
-
G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmuller, J.2
-
35
-
-
0030190741
-
-
CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
-
G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmuller, J.2
-
37
-
-
84940492598
-
-
EULEEJ 0295-5075 10.1209/0295-5075/26/8/005
-
F. Ercolessi and J. Adams, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/26/8/005 26, 583 (1994).
-
(1994)
Europhys. Lett.
, vol.26
, pp. 583
-
-
Ercolessi, F.1
Adams, J.2
-
38
-
-
0000185551
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.34.2614
-
C. Herring, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.34.2614 34, 2614 (1986).
-
(1986)
Phys. Rev. a
, vol.34
, pp. 2614
-
-
Herring, C.1
-
39
-
-
0005288535
-
-
Academic, New York and 4.
-
E. Clementi and C. Rotti, Atomic Data and Nuclear Data Tables (Academic, New York, 1974), Vol. 14, pp. 3 and 4.
-
(1974)
Atomic Data and Nuclear Data Tables
, vol.14
, pp. 3
-
-
Clementi, E.1
Rotti, C.2
-
40
-
-
36149009855
-
-
PHRVAO 0031-899X 10.1103/PhysRev.52.191
-
G. H. Wannier, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.52.191 52, 191 (1937).
-
(1937)
Phys. Rev.
, vol.52
, pp. 191
-
-
Wannier, G.H.1
-
41
-
-
4243690324
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
-
N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
-
42
-
-
1842816907
-
-
PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
-
H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
43
-
-
0034295223
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.85.3862
-
K. Carling, G. Wahnstrom, T. R. Mattsson, A. E. Mattsson, N. Sandberg, and G. Grimvall, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.3862 85, 3862 (2000).
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 3862
-
-
Carling, K.1
Wahnstrom, G.2
Mattsson, T.R.3
Mattsson, A.E.4
Sandberg, N.5
Grimvall, G.6
-
44
-
-
0037299138
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.67.054101
-
K. M. Carling, G. Wahnstrom, T. R. Mattsson, N. Sandberg, and G. Grimvall, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.054101 67, 054101 (2003).
-
(2003)
Phys. Rev. B
, vol.67
, pp. 054101
-
-
Carling, K.M.1
Wahnstrom, G.2
Mattsson, T.R.3
Sandberg, N.4
Grimvall, G.5
-
45
-
-
0347064230
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.68.184103
-
T. Uesugi, M. Kohyama, and K. Higashi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.184103 68, 184103 (2003).
-
(2003)
Phys. Rev. B
, vol.68
, pp. 184103
-
-
Uesugi, T.1
Kohyama, M.2
Higashi, K.3
-
46
-
-
0000150404
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.11693
-
P. A. Korzhavyi, I. A. Abrikosov, B. Johansson, A. V. Ruban, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.11693 59, 11693 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 11693
-
-
Korzhavyi, P.A.1
Abrikosov, I.A.2
Johansson, B.3
Ruban, A.V.4
Skriver, H.L.5
|