SCOPUS 정보 검색 플랫폼

Volumn 130, Issue 2, 2009, Pages

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level

(4) Bast, Radovan a,c Saue, Trond a Henriksson, Johan b Norman, Patrick b

a UNIVERSITÉ DE STRASBOURG (France)

b LINKÖPING UNIVERSITY (Sweden)

c UNIVERSITY OF TROMSØ (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CORRELATION METHODS; HARMONIC GENERATION; MAGNETIZATION; MAGNETS; PROGRAMMING THEORY;

HYPER-POLARIZABILITY; KOHN-SHAM (KS) DENSITY; MAGNETIZATION DEPENDENCE; NON RESONANT; NONCOLLINEAR MAGNETIZATION; PHOTON RESONANCE; RESPONSE FUNCTIONS; SPIN MAGNETIZATION;

DENSITY FUNCTIONAL THEORY;

EID: 58449110312 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3054302 Document Type: Article

Times cited : (14)

References (53)

1
- 36549100225
- JCPSA6 0021-9606 10.1063/1.448223.
- J. Olsen and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448223 82, 3235 (1985).
- (1985) J. Chem. Phys. , vol.82 , pp. 3235
- Olsen, J.¹ Jørgensen, P.²

2
- 0038924893
- O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68:1 (1998).
- (1998) Int. J. Quantum Chem. , vol.68 , pp. 1
- Christiansen, O.¹ Jørgensen, P.² Hättig, C.³

3
- 27744543457
- JCPSA6 0021-9606 10.1063/1.2107627.
- P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2107627 123, 194103 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 194103
- Norman, P.¹ Bishop, D.M.² Jensen, H.J.Aa.³ Oddershede, J.⁴

4
- 3342969475
- JCPSA6 0021-9606 10.1063/1.454885.
- P. Jørgensen, H. J. Aa. Jensen, and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454885 89, 3654 (1988).
- (1988) J. Chem. Phys. , vol.89 , pp. 3654
- Jørgensen, P.¹ Jensen, H.J.Aa.² Olsen, J.³

5
- 0000934548
- JCPSA6 0021-9606 10.1063/1.463245.
- H. Hettema, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463245 97, 1174 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 1174
- Hettema, H.¹ Jensen, H.J.Aa.² Jørgensen, P.³ Olsen, J.⁴

6
- 33645226746
- JCPSA6 0021-9606 10.1063/1.463344.
- O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463344 97, 9178 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 9178
- Vahtras, O.¹ Ågren, H.² Jørgensen, P.³ Jensen, H.J.Aa.⁴ Helgaker, T.⁵ Olsen, J.⁶

7
- 0030554874
- CMPHC2 0301-0104 10.1016/0301-0104(95)00419-X.
- P. Norman, D. Jonsson, O. Vahtras, and H. Ågren, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(95)00419-X 203, 23 (1996).
- (1996) Chem. Phys. , vol.203 , pp. 23
- Norman, P.¹ Jonsson, D.² Vahtras, O.³ Ågren, H.⁴

8
- 0035830266
- JCPSA6 0021-9606 10.1063/1.1415081.
- P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415081 115, 10323 (2001).
- (2001) J. Chem. Phys. , vol.115 , pp. 10323
- Norman, P.¹ Bishop, D.M.² Jensen, H.J.Aa.³ Oddershede, J.⁴

9
- 0037425655
- JCPSA6 0021-9606 10.1063/1.1522407.
- T. Saue and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1522407 118, 522 (2003).
- (2003) J. Chem. Phys. , vol.118 , pp. 522
- Saue, T.¹ Jensen, H.J.Aa.²

10
- 7244236480
- JCPSA6 0021-9606 10.1063/1.1785774.
- P. Norman and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1785774 121, 6145 (2004).
- (2004) J. Chem. Phys. , vol.121 , pp. 6145
- Norman, P.¹ Jensen, H.J.Aa.²

11
- 0001286984
- JCPSA6 0021-9606 10.1063/1.472493.
- D. Jonsson, P. Norman, and H. Ågren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472493 105, 6401 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 6401
- Jonsson, D.¹ Norman, P.² Ågren, H.³

12
- 0000357189
- JCPSA6 0021-9606 10.1063/1.472430.
- M. J. Packer, E. K. Dalskov, T. Enevoldsen, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472430 105, 5886 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 5886
- Packer, M.J.¹ Dalskov, E.K.² Enevoldsen, T.³ Jensen, H.J.Aa.⁴ Oddershede, J.⁵

13
- 0000865280
- JCPSA6 0021-9606 10.1063/1.480963.
- K. L. Bak, H. Koch, J. Oddershede, O. Christiansen, and S. P. A. Sauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480963 112, 4173 (2000).
- (2000) J. Chem. Phys. , vol.112 , pp. 4173
- Bak, K.L.¹ Koch, H.² Oddershede, J.³ Christiansen, O.⁴ Sauer, S.P.A.⁵

14
- 36449003080
- JCPSA6 0021-9606 10.1063/1.460558.
- J. E. Rice and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460558 94, 4959 (1991).
- (1991) J. Chem. Phys. , vol.94 , pp. 4959
- Rice, J.E.¹ Handy, N.C.²

15
- 84990675442
- IJQCB2 0020-7608 10.1002/qua.560430110.
- J. E. Rice and N. C. Handy, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560430110 43, 91 (1992).
- (1992) Int. J. Quantum Chem. , vol.43 , pp. 91
- Rice, J.E.¹ Handy, N.C.²

16
- 0031560715
- CHPLBC 0009-2614 10.1016/S0009-2614(97)00311-4.
- C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00311-4 269, 428 (1997).
- (1997) Chem. Phys. Lett. , vol.269 , pp. 428
- Hättig, C.¹ Christiansen, O.² Koch, H.³ Jørgensen, P.⁴

17
- 0000405654
- CHPLBC 0009-2614 10.1016/S0009-2614(98)01013-6.
- J. Gauss, O. Christiansen, and J. F. Stanton, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01013-6 296, 117 (1998).
- (1998) Chem. Phys. Lett. , vol.296 , pp. 117
- Gauss, J.¹ Christiansen, O.² Stanton, J.F.³

18
- 36549100024
- JCPSA6 0021-9606 10.1063/1.458814.
- H. Koch and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458814 93, 3333 (1990).
- (1990) J. Chem. Phys. , vol.93 , pp. 3333
- Koch, H.¹ Jørgensen, P.²

19
- 0032497972
- CHPLBC 0009-2614 10.1016/S0009-2614(97)01227-X.
- C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01227-X 282, 139 (1998).
- (1998) Chem. Phys. Lett. , vol.282 , pp. 139
- Hättig, C.¹ Christiansen, O.² Jørgensen, P.³

20
- 0000905794
- JCPSA6 0021-9606 10.1063/1.477711.
- D. J. Tozer and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477711 109, 10180 (1998).
- (1998) J. Chem. Phys. , vol.109 , pp. 10180
- Tozer, D.J.¹ Handy, N.C.²

21
- 0036904361
- JCPSA6 0021-9606 10.1063/1.1516805.
- P. Salek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1516805 117, 9630 (2002).
- (2002) J. Chem. Phys. , vol.117 , pp. 9630
- Salek, P.¹ Vahtras, O.² Helgaker, T.³ Ågren, H.⁴

22
- 14544285021
- CMPHC2 0301-0104 10.1016/j.chemphys.2004.10.011.
- P. Salek, T. Helgaker, and T. Saue, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.10.011 311, 187 (2005).
- (2005) Chem. Phys. , vol.311 , pp. 187
- Salek, P.¹ Helgaker, T.² Saue, T.³

23
- 0000331904
- JCPSA6 0021-9606 10.1063/1.477762, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479915 111, 6652 (1999).
- S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477762 109, 10644 (1998); S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479915 111, 6652 (1999).
- (1998) J. Chem. Phys. , vol.109 , pp. 10644
- Van Gisbergen, S.J.A.¹ Snijders, J.G.² Baerends, E.J.³ Van Gisbergen, S.J.A.⁴ Snijders, J.G.⁵ Baerends, E.J.⁶

24
- 0034702640
- JCPSA6 0021-9606 10.1063/1.1287056.
- T. Helgaker, P. Wilson, R. Amos, and N. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1287056 113, 2983 (2000).
- (2000) J. Chem. Phys. , vol.113 , pp. 2983
- Helgaker, T.¹ Wilson, P.² Amos, R.³ Handy, N.⁴

25
- 22944443266
- JCPSA6 0021-9606 10.1063/1.1811605.
- B. Jansik, P. Salek, D. Jonsson, O. Vahtras, and H. Ågren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1811605 122, 054107 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 054107
- Jansik, B.¹ Salek, P.² Jonsson, D.³ Vahtras, O.⁴ Ågren, H.⁵

26
- 38349059152
- JCPSA6 0021-9606 10.1063/1.2816709.
- J. Henriksson, T. Saue, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2816709 128, 024105 (2008).
- (2008) J. Chem. Phys. , vol.128 , pp. 024105
- Henriksson, J.¹ Saue, T.² Norman, P.³

27
- 0002255222
- H. Eschrig and V. D. P. Servedio, J. Comput. Chem. 20, 23 (1999).
- (1999) J. Comput. Chem. , vol.20 , pp. 23
- Eschrig, H.¹ Servedio, V.D.P.²

28
- 1642295722
- JCCTAC 0009-4536.
- F. Wang and W. Liu, J. Chin. Chem. Soc. (Taipei) JCCTAC 0009-4536 50, 597 (2003).
- (2003) J. Chin. Chem. Soc. (Taipei) , vol.50 , pp. 597
- Wang, F.¹ Liu, W.²

29
- 23944462442
- JCPSA6 0021-9606 10.1063/1.1940609.
- J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1940609 123, 054102 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 054102
- Gao, J.¹ Zou, W.² Liu, W.³ Xiao, Y.⁴ Peng, D.⁵ Song, B.⁶ Liu, C.⁷

30
- 18644376348
- JCPSA6 0021-9606 10.1063/1.1869469.
- J. Henriksson, P. Norman, and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1869469 122, 114106 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 114106
- Henriksson, J.¹ Norman, P.² Jensen, H.J.Aa.³

31
- 0038078879
- CHREAY 0009-2665 10.1021/cr00025a001.
- D. P. Shelton and J. E. Rice, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00025a001 94, 3 (1994).
- (1994) Chem. Rev. (Washington, D.C.) , vol.94 , pp. 3
- Shelton, D.P.¹ Rice, J.E.²

32
- 0036605513
- JCCHDD 0192-8651 10.1002/jcc.10043.
- C. van Wüllen, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10043 23, 779 (2002).
- (2002) J. Comput. Chem. , vol.23 , pp. 779
- Van Wüllen, C.¹

33
- 58449105034
- Release DIRAC08, see
- L. Visscher, H. J. Aa. Jensen, and T. Saue, DIRAC, a relativistic ab initio electronic structure program, Release DIRAC08, 2008, see http://dirac.chem.sdu.dk.
- (2008) DIRAC, A Relativistic Ab Initio Electronic Structure Program
- Visscher, L.¹ Jensen, H.J.Aa.² Saue, T.³

34
- 0000189651
- JCPSA6 0021-9606 10.1063/1.464913.
- A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

35
- 33751157732
- JPCHAX 0022-3654 10.1021/j100096a001.
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100096a001 98, 11623 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

36
- 33746614482
- JCPSA6 0021-9606 10.1063/1.456153.
- T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning Jr., T.H.¹

37
- 3843146349
- JCPSA6 0021-9606 10.1063/1.464303.
- D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464303 98, 1358 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning Jr., T.H.²

38
- 0001372724
- JACSAT 0002-7863 10.1021/ja00016a013.
- M. Kaupp, P. v. R. Schleyer, H. Stoll, and H. Preuss, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00016a013 113, 6012 (1991).
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 6012
- Kaupp, M.¹ Schleyer, P.V.R.² Stoll, H.³ Preuss, H.⁴

39
- 0141704726
- Gaussian, Inc., Pittsburgh PA
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B05, Gaussian, Inc., Pittsburgh PA, 2003.
- (2003) GAUSSIAN 03, Revision B05
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

40
- 0001242018
- JCPSA6 0021-9606 10.1063/1.478678.
- A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478678 110, 7667 (1999).
- (1999) J. Chem. Phys. , vol.110 , pp. 7667
- Wilson, A.K.¹ Woon, D.E.² Peterson, K.A.³ Dunning Jr., T.H.⁴

41
- 0001583597
- 0010-0765
- A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988). 0010-0765
- (1988) Collect. Czech. Chem. Commun. , vol.53 , pp. 1995
- Sadlej, A.J.¹

42
- 34547139445
- JCPSA6 0021-9606 10.1063/1.2204604.
- J. Henriksson, U. Ekström, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204604 124, 214311 (2006).
- (2006) J. Chem. Phys. , vol.124 , pp. 214311
- Henriksson, J.¹ Ekström, U.² Norman, P.³

43
- 43449125059
- DALTON, a molecular electronic structure program, Release 2.0, 2005, http://www.kjemi.uio.no/software/dalton/dalton.html, 2005.
- (2005) DALTON, A Molecular Electronic Structure Program, Release 2.0

44
- 33645458378
- PPCPFQ 1463-9076 10.1039/b511865d.
- M. J. G. Peach, T. Helgaker, P. Salek, T. W. Keal, O. B. Lutns, D. J. Tozer, and N. C. Handy, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b511865d 8, 558 (2006).
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 558
- Peach, M.J.G.¹ Helgaker, T.² Salek, P.³ Keal, T.W.⁴ Lutns, O.B.⁵ Tozer, D.J.⁶ Handy, N.C.⁷

45
- 4243852834
- PLRAAN 1050-2947 10.1103/PhysRevA.11.60.
- J. F. Ward and I. J. Biglio, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.11.60 11, 60 (1975).
- (1975) Phys. Rev. A , vol.11 , pp. 60
- Ward, J.F.¹ Biglio, I.J.²

46
- 0043231303
- RMPHAT 0034-6861 10.1103/RevModPhys.62.343.
- D. Bishop, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.62.343 62, 343 (1990).
- (1990) Rev. Mod. Phys. , vol.62 , pp. 343
- Bishop, D.¹

47
- 0000145227
- JCPSA6 0021-9606 10.1063/1.479661.
- D. M. Bishop and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479661 111, 3042 (1999).
- (1999) J. Chem. Phys. , vol.111 , pp. 3042
- Bishop, D.M.¹ Norman, P.²

48
- 0001244910
- JCPSA6 0021-9606 10.1063/1.460917.
- D. Bishop and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460917 95, 2646 (1991).
- (1991) J. Chem. Phys. , vol.95 , pp. 2646
- Bishop, D.¹ Kirtman, B.²

49
- 0001218693
- JCPSA6 0021-9606 10.1063/1.475161.
- D. Bishop and S. Sauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475161 107, 8502 (1997).
- (1997) J. Chem. Phys. , vol.107 , pp. 8502
- Bishop, D.¹ Sauer, S.²

50
- 3142771297
- CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011.
- T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
- (2004) Chem. Phys. Lett. , vol.393 , pp. 51
- Yanai, T.¹ Tew, D.P.² Handy, N.C.³

51
- 32044432133
- JCPSA6 0021-9606 10.1063/1.2163874.
- M. J. Paterson, O. Christiansen, F. Pawlowski, P. Jørgensen, C. Hättig, T. Helgaker, and P. Salek, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2163874 124, 054322 (2006).
- (2006) J. Chem. Phys. , vol.124 , pp. 054322
- Paterson, M.J.¹ Christiansen, O.² Pawlowski, F.³ Jørgensen, P.⁴ Hättig, C.⁵ Helgaker, T.⁶ Salek, P.⁷

52
- 33847008274
- JCPSA6 0021-9606 10.1063/1.2436882.
- M. Iliaš and T. Saue, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2436882 126, 064102 (2007).
- (2007) J. Chem. Phys. , vol.126 , pp. 064102
- Iliaš, M.¹ Saue, T.²

53
- 33847076211
- JCPSA6 0021-9606 10.1063/1.2436877.
- E. Tellgren, J. Henriksson, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2436877 126, 064313 (2007).
- (2007) J. Chem. Phys. , vol.126 , pp. 064313
- Tellgren, E.¹ Henriksson, J.² Norman, P.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.