-
1
-
-
0343713806
-
-
10.1063/1.1735524
-
J. J. Gilman, J. Appl. Phys. 31, 2208 (1960). 10.1063/1.1735524
-
(1960)
J. Appl. Phys.
, vol.31
, pp. 2208
-
-
Gilman, J.J.1
-
2
-
-
63749126177
-
-
in Solid State Physics Vol. edited by F. Seitz and D. Turnbull (Academic Press, New York
-
M. P. Tosi, in Advances in Research and Applications, Solid State Physics Vol. 16, edited by, F. Seitz, and, D. Turnbull, (Academic Press, New York, 1964), pp. 1-120.
-
(1964)
Advances in Research and Applications
, vol.16
, pp. 1-120
-
-
Tosi, M.P.1
-
6
-
-
3042885536
-
-
10.1103/PhysRevB.53.957
-
J. Goniakowski, J. M. Holender, L. N. Kantorovich, M. J. Gillan, and J. A. White, Phys. Rev. B 53, 957 (1996). 10.1103/PhysRevB.53.957
-
(1996)
Phys. Rev. B
, vol.53
, pp. 957
-
-
Goniakowski, J.1
Holender, J.M.2
Kantorovich, L.N.3
Gillan, M.J.4
White, J.A.5
-
7
-
-
0037145780
-
Computing accurate surface energies and the importance of electron self-energy in metal/metal-oxide adhesion
-
DOI 10.1016/S0039-6028(02)02209-4, PII S0039602802022094
-
A. E. Mattsson and D. R. Jennison, Surf. Sci. 520, L611 (2002). 10.1016/S0039-6028(02)02209-4 (Pubitemid 35282365)
-
(2002)
Surface Science
, vol.520
, Issue.1-2
-
-
Mattsson, A.E.1
Jennison, D.R.2
-
9
-
-
73349136979
-
-
10.1080/08927020802635145
-
S. J. Binnie, E. Sola, D. Alfè, and M. J. Gillan, Mol. Simul. 35, 609 (2009). 10.1080/08927020802635145
-
(2009)
Mol. Simul.
, vol.35
, pp. 609
-
-
Binnie, S.J.1
Sola, E.2
Alfè, D.3
Gillan, M.J.4
-
10
-
-
33747620527
-
The energetics of oxide surfaces by quantum Monte Carlo
-
DOI 10.1088/0953-8984/18/35/L01, PII S0953898406285588, L01
-
D. Alfè and M. J. Gillan, J. Phys.: Condens. Matter 18, L435 (2006). 10.1088/0953-8984/18/35/L01 (Pubitemid 44262014)
-
(2006)
Journal of Physics Condensed Matter
, vol.18
, Issue.35
-
-
Alfe, D.1
Gillan, M.J.2
-
12
-
-
0035529353
-
-
10.1103/RevModPhys.73.33
-
W. M. C. Foulkes, L. Mitáš, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 33
-
-
Foulkes, W.M.C.1
Mitáš, L.2
Needs, R.J.3
Rajagopal, G.4
-
13
-
-
72249083940
-
-
10.1088/0953-8984/22/2/023201
-
R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/ 2/023201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 023201
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
López Ríos, P.4
-
14
-
-
5844422302
-
-
10.1103/PhysRevB.46.6700
-
H. Stoll, Phys. Rev. B 46, 6700 (1992). 10.1103/PhysRevB.46.6700
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6700
-
-
Stoll, H.1
-
15
-
-
33645580725
-
The method of increments - A wavefunction-based ab initio correlation method for solids
-
DOI 10.1016/j.physrep.2006.01.003, PII S0370157306000330
-
B. Paulus, Phys. Rep. 428, 1 (2006). 10.1016/j.physrep.2006.01.003 (Pubitemid 43510106)
-
(2006)
Physics Reports
, vol.428
, Issue.1
, pp. 1-52
-
-
Paulus, B.1
-
16
-
-
67249119093
-
-
10.1063/1.3126249
-
M. Marsman, A. Grüeneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). 10.1063/1.3126249
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 184103
-
-
Marsman, M.1
Grüeneis, A.2
Paier, J.3
Kresse, G.4
-
17
-
-
49249096257
-
-
10.1002/jcc.20975
-
C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. 29, 2113 (2008). 10.1002/jcc.20975
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 2113
-
-
Pisani, C.1
Maschio, L.2
Casassa, S.3
Halo, M.4
Schütz, M.5
Usvyat, D.6
-
18
-
-
72449131062
-
-
10.1103/PhysRevB.80.165109
-
S. J. Nolan, M. J. Gillan, D. Alfè, N. L. Allan, and F. R. Manby, Phys. Rev. B 80, 165109 (2009). 10.1103/PhysRevB.80.165109
-
(2009)
Phys. Rev. B
, vol.80
, pp. 165109
-
-
Nolan, S.J.1
Gillan, M.J.2
Alfè, D.3
Allan, N.L.4
Manby, F.R.5
-
21
-
-
36749108304
-
-
10.1063/1.431514
-
J. B. Anderson, J. Chem. Phys. 63, 1499 (1975). 10.1063/1.431514
-
(1975)
J. Chem. Phys.
, vol.63
, pp. 1499
-
-
Anderson, J.B.1
-
22
-
-
18744379498
-
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
-
DOI 10.1063/1.1888569, 174109
-
J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 174109 (2005). 10.1063/1.1888569 (Pubitemid 40665966)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.17
, pp. 1-10
-
-
Trail, J.R.1
Needs, R.J.2
-
23
-
-
22944435873
-
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
-
DOI 10.1063/1.1829049, 014112
-
J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005). 10.1063/1.1829049 (Pubitemid 41047755)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.1
, pp. 1-11
-
-
Trail, J.R.1
Needs, R.J.2
-
25
-
-
0000036409
-
-
10.1103/PhysRevB.57.15293
-
P. R. C. Kent, R. Q. Hood, M. D. Towler, R. J. Needs, and G. Rajagopal, Phys. Rev. B 57, 15293 (1998). 10.1103/PhysRevB.57.15293
-
(1998)
Phys. Rev. B
, vol.57
, pp. 15293
-
-
Kent, P.R.C.1
Hood, R.Q.2
Towler, M.D.3
Needs, R.J.4
Rajagopal, G.5
-
26
-
-
65349094492
-
-
10.1063/1.3111035
-
J. Ma, D. Alfè, A. Michaelides, and E. Wang, J. Chem. Phys. 130, 154303 (2009). 10.1063/1.3111035
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 154303
-
-
Ma, J.1
Alfè, D.2
Michaelides, A.3
Wang, E.4
-
27
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
P. Giannozzi, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
29
-
-
0000756129
-
-
10.1103/PhysRevLett.72.2438
-
L. Mitáš and R. M. Martin, Phys. Rev. Lett. 72, 2438 (1994). 10.1103/PhysRevLett.72.2438
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 2438
-
-
Mitáš, L.1
Martin, R.M.2
-
30
-
-
0000975576
-
-
10.1103/PhysRevLett.73.1959
-
G. Rajagopal, R. J. Needs, S. Kenny, W. M. C. Foulkes, and A. James, Phys. Rev. Lett. 73, 1959 (1994). 10.1103/PhysRevLett.73.1959
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 1959
-
-
Rajagopal, G.1
Needs, R.J.2
Kenny, S.3
Foulkes, W.M.C.4
James, A.5
-
31
-
-
0001626212
-
-
10.1103/PhysRevB.53.1814
-
L. M. Fraser, W. M. C. Foulkes, G. Rajagopal, R. J. Needs, S. D. Kenny, and A. J. Williamson, Phys. Rev. B 53, 1814 (1996). 10.1103/PhysRevB.53.1814
-
(1996)
Phys. Rev. B
, vol.53
, pp. 1814
-
-
Fraser, L.M.1
Foulkes, W.M.C.2
Rajagopal, G.3
Needs, R.J.4
Kenny, S.D.5
Williamson, A.J.6
-
32
-
-
0000196498
-
-
10.1103/PhysRevB.55.R4851
-
A. J. Williamson, G. Rajagopal, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, Y. Wang, and M. Y. Chou, Phys. Rev. B 55, R4851 (1997). 10.1103/PhysRevB.55.R4851
-
(1997)
Phys. Rev. B
, vol.55
, pp. 4851
-
-
Williamson, A.J.1
Rajagopal, G.2
Needs, R.J.3
Fraser, L.M.4
Foulkes, W.M.C.5
Wang, Y.6
Chou, M.Y.7
-
33
-
-
0001293662
-
-
10.1103/PhysRevB.59.1917
-
P. R. C. Kent, R. Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes, and G. Rajagopal, Phys. Rev. B 59, 1917 (1999). 10.1103/PhysRevB.59. 1917
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1917
-
-
Kent, P.R.C.1
Hood, R.Q.2
Williamson, A.J.3
Needs, R.J.4
Foulkes, W.M.C.5
Rajagopal, G.6
-
34
-
-
41549125801
-
Finite-size correction in many-body electronic structure calculations
-
DOI 10.1103/PhysRevLett.100.126404
-
H. Kwee, S. Zhang, and H. Krakauer, Phys. Rev. Lett. 100, 126404 (2008). 10.1103/PhysRevLett.100.126404 (Pubitemid 351468999)
-
(2008)
Physical Review Letters
, vol.100
, Issue.12
, pp. 126404
-
-
Kwee, H.1
Zhang, S.2
Krakauer, H.3
-
36
-
-
0000000129
-
-
10.1103/PhysRevB.51.10591
-
G. Rajagopal, R. J. Needs, A. James, S. D. Kenny, and W. M. C. Foulkes, Phys. Rev. B 51, 10591 (1995). 10.1103/PhysRevB.51.10591
-
(1995)
Phys. Rev. B
, vol.51
, pp. 10591
-
-
Rajagopal, G.1
Needs, R.J.2
James, A.3
Kenny, S.D.4
Foulkes, W.M.C.5
-
37
-
-
33646980133
-
Spin polarization of the low-density three-dimensional electron gas
-
DOI 10.1103/PhysRevE.66.036703, 036703
-
F. H. Zong, C. Lin, and D. M. Ceperley, Phys. Rev. E 66, 036703 (2002). 10.1103/PhysRevE.66.036703 (Pubitemid 40606540)
-
(2002)
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
, vol.66
, Issue.3
-
-
Zong, F.H.1
Lin, C.2
Ceperley, D.M.3
-
39
-
-
27144472929
-
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
-
DOI 10.1016/j.chemphys.2005.04.027, PII S0301010405001746, Combining Simulations and Neutron Scattering Experiments: From Models to Systems of Biological and Technological Interests
-
G. Barrera, D. Colognesi, P. Mitchell, and A. Ramirez-Cuesta, Chem. Phys. 317, 119 (2005). 10.1016/j.chemphys.2005.04.027 (Pubitemid 41509069)
-
(2005)
Chemical Physics
, vol.317
, Issue.2-3
, pp. 119-129
-
-
Barrera, G.D.1
Colognesi, D.2
Mitchell, P.C.H.3
Ramirez-Cuesta, A.J.4
-
41
-
-
68149152293
-
-
10.1524/zkri.2009.1144
-
B. Civalleri, P. Ugliengo, C. M. Zicovich-Wilson, and R. Dovesi, Z. Kristallogr. 224, 241 (2009). 10.1524/zkri.2009.1144
-
(2009)
Z. Kristallogr.
, vol.224
, pp. 241
-
-
Civalleri, B.1
Ugliengo, P.2
Zicovich-Wilson, C.M.3
Dovesi, R.4
-
43
-
-
12844286241
-
-
10.1103/PhysRevB.47.558
-
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
44
-
-
27744460065
-
-
10.1103/PhysRevB.49.14251
-
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251
-
-
Kresse, G.1
Hafner, J.2
-
45
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
-
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
47
-
-
72849111505
-
-
10.1103/PhysRevB.80.174114
-
J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter, Phys. Rev. B 80, 174114 (2009). 10.1103/PhysRevB.80.174114
-
(2009)
Phys. Rev. B
, vol.80
, pp. 174114
-
-
Paier, J.1
Diaconu, C.V.2
Scuseria, G.E.3
Guidon, M.4
Vandevondele, J.5
Hutter, J.6
-
48
-
-
25744460922
-
-
10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
49
-
-
0011236321
-
-
10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
50
-
-
0035880942
-
Higher excitations in coupled-cluster theory
-
DOI 10.1063/1.1383290
-
M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290 (Pubitemid 32796736)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.7
, pp. 2945-2954
-
-
Kallay, M.1
Surjan, P.R.2
-
51
-
-
78149331772
-
-
MRCC, a string-based quantum chemical program suite, see
-
M. Kállay, MRCC, a string-based quantum chemical program suite, see http://www.mrcc.hu
-
-
-
Kállay, M.1
-
52
-
-
34248403050
-
Software news and update PSI3: An open-source Ab Initio electronic structure package
-
DOI 10.1002/jcc.20573
-
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
-
(2007)
Journal of Computational Chemistry
, vol.28
, Issue.9
, pp. 1610-1616
-
-
Crawford, T.D.1
Sherrill, C.D.2
Valeev, E.F.3
Fermann, J.T.4
King, R.A.5
Leininger, M.L.6
Brown, S.T.7
Janssen, C.L.8
Seidl, E.T.9
Kenny, J.P.10
Allen, W.D.11
-
53
-
-
78149342543
-
-
MOLPRO, version 2008.1, a package of ab initio programs
-
H.-J. Werner, P. J. Knowles, R. Lindh,, MOLPRO, version 2008.1, a package of ab initio programs, 2008, see http://www.molpro.net
-
(2008)
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
-
54
-
-
84980086883
-
-
10.1002/cpa.3160100201
-
T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). 10.1002/cpa.3160100201
-
(1957)
Commun. Pure Appl. Math.
, vol.10
, pp. 151
-
-
Kato, T.1
-
55
-
-
36849096810
-
-
10.1063/1.1727605
-
R. T. Pack, J. Chem. Phys. 45, 556 (1966). 10.1063/1.1727605
-
(1966)
J. Chem. Phys.
, vol.45
, pp. 556
-
-
Pack, R.T.1
-
56
-
-
20544469611
-
Scheme for adding electron-nucleus cusps to Gaussian orbitals
-
DOI 10.1063/1.1940588, 224322
-
A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs, J. Chem. Phys. 122, 224322 (2005). 10.1063/1.1940588 (Pubitemid 40844889)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.22
, pp. 1-7
-
-
Ma, A.1
Towler, M.D.2
Drummond, N.D.3
Needs, R.J.4
|