-
5
-
-
0000154314
-
-
0163-1829. 10.1103/PhysRevB.61.16440
-
K. N. Kudin and G. E. Scuseria, Phys. Rev. B 0163-1829 61, 16440 (2000). 10.1103/PhysRevB.61.16440
-
(2000)
Phys. Rev. B
, vol.61
, pp. 16440
-
-
Kudin, K.N.1
Scuseria, G.E.2
-
8
-
-
84977266737
-
-
0003-3804. 10.1002/and19213690304
-
P. P. Ewald, Ann. Phys. 0003-3804 369, 253 (1921). 10.1002/andp. 19213690304
-
(1921)
Ann. Phys.
, vol.369
, pp. 253
-
-
Ewald, P.P.1
-
11
-
-
24144432273
-
Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Γ point
-
DOI 10.1063/1.1853374, 134102
-
C. J. Tymczak and M. Challacombe, J. Chem. Phys. 0021-9606 122, 134102 (2005). 10.1063/1.1853374 (Pubitemid 41237207)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.13
, pp. 1-9
-
-
Tymczak, C.J.1
Challacombe, M.2
-
12
-
-
24244438779
-
-
0009-2614. 10.1016/0009-2614(94)01128-1
-
C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 230, 8 (1994). 10.1016/0009-2614(94)01128-1
-
(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
-
13
-
-
36549098458
-
-
0021-9606. 10.1063/1.450106
-
S. Obara and A. Saika, J. Chem. Phys. 0021-9606 84, 3963 (1986). 10.1063/1.450106
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 3963
-
-
Obara, S.1
Saika, A.2
-
14
-
-
0000029001
-
-
0009-2614. 10.1016/S0009-2614(00)00524-8
-
Y. Shao and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 323, 425 (2000). 10.1016/S0009-2614(00)00524-8
-
(2000)
Chem. Phys. Lett.
, vol.323
, pp. 425
-
-
Shao, Y.1
Head-Gordon, M.2
-
15
-
-
0038023343
-
-
0301-0104. 10.1016/0301-0104(73)80059-X
-
E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 0301-0104 2, 41 (1973). 10.1016/0301-0104(73)80059-X
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
18
-
-
0001785244
-
-
0020-7608. 10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO;2- #
-
H. A. Früchtl, R. A. Kendall, R. J. Harrison, and K. G. Dyall, Int. J. Quantum Chem. 0020-7608 64, 63 (1997). 10.1002/(SICI)1097-461X(1997)64: 1<63::AID-QUA7>3.0.CO;2-#
-
(1997)
Int. J. Quantum Chem.
, vol.64
, pp. 63
-
-
Früchtl, H.A.1
Kendall, R.A.2
Harrison, R.J.3
Dyall, K.G.4
-
21
-
-
3743098842
-
-
0009-2614. 10.1016/0009-2614(95)00838-U
-
K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 242, 652 (1995). 10.1016/0009-2614(95)00838-U
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 652
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
22
-
-
0031285825
-
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
-
DOI 10.1007/s002140050244
-
K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 1432-881X 97, 119 (1997). 10.1007/s002140050244 (Pubitemid 127136391)
-
(1997)
Theoretical Chemistry Accounts
, vol.97
, Issue.1-4
, pp. 119-124
-
-
Eichkorn, K.1
Weigend, F.2
Treufier, O.3
Ahlrichs, R.4
-
24
-
-
0001188539
-
-
0021-9606. 10.1063/1.468148
-
A. P. Rendell and T. J. Lee, J. Chem. Phys. 0021-9606 101, 400 (1994). 10.1063/1.468148
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 400
-
-
Rendell, A.P.1
Lee, T.J.2
-
26
-
-
33845303201
-
Linear scaling density fitting
-
DOI 10.1063/1.2370949
-
A. Sodt, J. E. Subotnik, and M. Head-Gordon, J. Chem. Phys. 0021-9606 125, 194109 (2006). 10.1063/1.2370949 (Pubitemid 44867322)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.19
, pp. 194109
-
-
Sodt, A.1
Subotnik, J.E.2
Head-Gordon, M.3
-
27
-
-
18744384077
-
Auxiliary basis expansions for large-scale electronic structure calculations
-
DOI 10.1073/pnas.0408475102
-
Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 102, 6692 (2005). 10.1073/pnas.0408475102 (Pubitemid 40675377)
-
(2005)
Proceedings of the National Academy of Sciences of the United States of America
, vol.102
, Issue.19
, pp. 6692-6697
-
-
Jung, Y.1
Sodt, A.2
Gill, P.M.W.3
Head-Gordon, M.4
-
28
-
-
15744403426
-
Density fitting of Coulomb integrals in electronic structure calculations of solids
-
DOI 10.1103/PhysRevB.71.073103, 073103
-
Š. Varga, Phys. Rev. B 0163-1829 71, 073103 (2005). 10.1103/PhysRevB.71.073103 (Pubitemid 40410787)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.7
, pp. 1-3
-
-
Varga, S.1
-
29
-
-
0001674952
-
-
0163-1829. 10.1103/PhysRevB.44.7888
-
G. te Velde and E. J. Baerends, Phys. Rev. B 0163-1829 44, 7888 (1991). 10.1103/PhysRevB.44.7888
-
(1991)
Phys. Rev. B
, vol.44
, pp. 7888
-
-
Te Velde, G.1
Baerends, E.J.2
-
30
-
-
34648834980
-
Grid-free density functional calculations on periodic systems
-
DOI 10.1063/1.2768358
-
Š. Varga, J. Chem. Phys. 0021-9606 127, 114108 (2007). 10.1063/1.2768358 (Pubitemid 47461995)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.11
, pp. 114108
-
-
Varga, S.1
-
31
-
-
0001236272
-
-
0021-9606. 10.1063/1.472866
-
J. E. Jaffe and A. C. Hess, J. Chem. Phys. 0021-9606 105, 10983 (1996). 10.1063/1.472866
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 10983
-
-
Jaffe, J.E.1
Hess, A.C.2
-
32
-
-
0004161838
-
-
2nd ed. (Cambridge University Press, Cambridge
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992.
-
(1992)
Numerical Recipes in C: The Art of Scientific Computing
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
33
-
-
43949144260
-
Long-range analysis of density fitting in extended systems
-
DOI 10.1002/qua.21682
-
Š. Varga, Int. J. Quantum Chem. 0020-7608 108, 1518 (2008). 10.1002/qua.21682 (Pubitemid 351702924)
-
(2008)
International Journal of Quantum Chemistry
, vol.108
, Issue.9
, pp. 1518-1527
-
-
Varga, S.1
-
34
-
-
31144434922
-
Density fitting of two-electron integrals in extended systems with translational periodicity: The Coulomb problem
-
DOI 10.1063/1.2145877, 034106
-
Š. Varga, M. Milko, and J. Noga, J. Chem. Phys. 0021-9606 124, 034106 (2006). 10.1063/1.2145877 (Pubitemid 43133749)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.3
, pp. 1-7
-
-
Varga, S.1
Milko, M.2
Noga, J.3
-
35
-
-
34547684674
-
-
0163-1829. 10.1103/PhysRevB.76.075101
-
L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B 0163-1829 76, 075101 (2007). 10.1103/PhysRevB.76. 075101
-
(2007)
Phys. Rev. B
, vol.76
, pp. 075101
-
-
Maschio, L.1
Usvyat, D.2
Manby, F.R.3
Casassa, S.4
Pisani, C.5
Schütz, M.6
-
36
-
-
34547683991
-
-
0163-1829. 10.1103/PhysRevB.76.075102
-
D. Usvyat, L. Maschio, F. R. Manby, S. Casassa, M. Schütz, and C. Pisani, Phys. Rev. B 0163-1829 76, 075102 (2007). 10.1103/PhysRevB.76.075102
-
(2007)
Phys. Rev. B
, vol.76
, pp. 075102
-
-
Usvyat, D.1
Maschio, L.2
Manby, F.R.3
Casassa, S.4
Schütz, M.5
Pisani, C.6
-
37
-
-
49249096257
-
-
0192-8651. 10.1002/jcc.20975
-
C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. 0192-8651 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
-
38
-
-
49249134707
-
-
0163-1829. 10.1103/PhysRevB.78.073102
-
L. Maschio and D. Usvyat, Phys. Rev. B 0163-1829 78, 073102 (2008). 10.1103/PhysRevB.78.073102
-
(2008)
Phys. Rev. B
, vol.78
, pp. 073102
-
-
Maschio, L.1
Usvyat, D.2
-
39
-
-
10344265978
-
-
1463-9076. 10.1039/b413539c
-
R. Ahlrichs, Phys. Chem. Chem. Phys. 1463-9076 6, 5119 (2004). 10.1039/b413539c
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 5119
-
-
Ahlrichs, R.1
-
40
-
-
72049117806
-
-
Version 6.0 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, - 2007, TURBOMOLE GmbH, since 2007; available from
-
TURBOMOLE, Version 6.0 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
-
(1989)
TURBOMOLE
-
-
-
41
-
-
4243539377
-
-
0009-2614. 10.1016/0009-2614(89)85118-8
-
R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 0009-2614 162, 165 (1989). 10.1016/0009-2614(89)85118-8
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
42
-
-
0034623272
-
-
10.1016/S0166-1280(00)00528-5
-
B. I. Dunlap, Theochem 529, 37 (2000). 10.1016/S0166-1280(00)00528-5
-
(2000)
Theochem
, vol.529
, pp. 37
-
-
Dunlap, B.I.1
-
43
-
-
0032546686
-
-
0009-2614. 10.1016/S0009-2614(98)00468-0
-
K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 0009-2614 289, 611 (1998). 10.1016/S0009-2614(98)00468-0
-
(1998)
Chem. Phys. Lett.
, vol.289
, pp. 611
-
-
Kudin, K.N.1
Scuseria, G.E.2
-
44
-
-
0032579095
-
-
0009-2614. 10.1016/S0009-2614(97)01329-8
-
K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 0009-2614 283, 61 (1998). 10.1016/S0009-2614(97)01329-8
-
(1998)
Chem. Phys. Lett.
, vol.283
, pp. 61
-
-
Kudin, K.N.1
Scuseria, G.E.2
-
45
-
-
37649028037
-
-
0031-9007. 10.1103/PhysRevLett.87.163001
-
F. R. Manby and P. J. Knowles, Phys. Rev. Lett. 0031-9007 87, 163001 (2001). 10.1103/PhysRevLett.87.163001
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 163001
-
-
Manby, F.R.1
Knowles, P.J.2
-
46
-
-
0035935888
-
The poisson equation in density fitting for the Kohn-Sham coulomb problem
-
DOI 10.1063/1.1414370
-
F. R. Manby, P. J. Knowles, and A. W. Lloyd, J. Chem. Phys. 0021-9606 115, 9144 (2001). 10.1063/1.1414370 (Pubitemid 33128019)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.20
, pp. 9144-9148
-
-
Manby, F.R.1
Knowles, P.J.2
Lloyd, A.W.3
-
48
-
-
15344345714
-
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
-
DOI 10.1016/j.cpc.2004.12.014, PII S0010465505000615
-
J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 0010-4655 167, 103 (2005). 10.1016/j.cpc.2004. 12.014 (Pubitemid 40391124)
-
(2005)
Computer Physics Communications
, vol.167
, Issue.2
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
49
-
-
4243553426
-
-
1050-2947. 10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
50
-
-
0345491105
-
-
0163-1829. 10.1103/PhysRevB.37.785
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
51
-
-
26244461462
-
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
-
DOI 10.1039/b508541a
-
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 1463-9076 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.18
, pp. 3297-3305
-
-
Weigend, F.1
Ahlrichs, R.2
-
52
-
-
33644589017
-
-
1463-9076. 10.1039/b515623h
-
F. Weigend, Phys. Chem. Chem. Phys. 1463-9076 8, 1057 (2006). 10.1039/b515623h
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1057
-
-
Weigend, F.1
-
53
-
-
72049100569
-
-
See EPAPS supplementary material E-JCPSA6-131-051946 for Coulomb energies and detailed information about basis sets and structures
-
See EPAPS supplementary material http://dx.doi.org/10.1063/1.3267858 E-JCPSA6-131-051946 for Coulomb energies and detailed information about basis sets and structures.
-
-
-
-
54
-
-
25744460922
-
-
0163-1829. 10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
|