30 W. B. Neilsen, Chem. Phys. Lett. 18, 225 (1973). 31 M. C. Zerner and M. Hehenberger, Chem. Phys. Lett. 62, 550 (1979). 32 G. Karlström, Chem. Phys. Lett. 67, 348 (1979). 33 P. Pulay, Chem. Phys. Lett. 73, 393 (1980); P. Pulay, J. Comput. Chem. 3, 556 (1982). 34 H. Sellers, Int. J. Quant. Chem. 45, 31 (1993). 35 I. Hyla-Krispin, J. Demuynck, A. Strich et al., J. Chem. Phys. 75, 3954 (1981). 36 E. Cancès and C. Le Bris, Int. J. Quant. Chem. 79, 82 (2000). 37 K. N. Kudin, G. E. Scuseria, and E. Cancès, J. Chem. Phys. 116, 8255 (2002). 38 L. Thøgersen, J. Olsen, D. Yeager et al., J. Chem. Phys. 121, 16 (2004). 39 L. Thøgersen, J. Olsen, A. Köhn et al., J. Chem. Phys. 123, 074103 (2005). 40 A. P. Rendell, Chem. Phys. Lett. 229, 204 (1994). 41 H. Sellers, Chem. Phys. Lett. 180, 461 (1991); C. Kollmar, Int. J. Quant. Chem. 62, 617 (1997). 42 V. R. Saunders and I. H. Hillier, Int. J. Quant. Chem. 7, 699 (1973). 43 S. P. Bhattacharyya, Chem. Phys. Lett. 56, 395 (1978). 44 R. Carbó, J. A. Hernández, and F. Sanz, Chem. Phys. Lett. 47, 581 (1977). 45 E. Cancès and C. Le Bris, Math. Model. Num. Anal. 34, 749 (2000). 46 T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory. (Wiley, Chichester, 2000). 47 S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). 48 A. M. N. Niklasson, Phys. Rev. B 66, 155115 (2002). 49 E. Rubensson, Masters <strong>Thesis</strong>, Royal Institute of Technology (KTH), Stockholm, 2005. 50 G. W. Stewart, Introduction to Matrix Computations. (Academic Press, inc., New York, 1973). 51 J. W. Demmel, Applied Numerical Linear Algebra. (SIAM, 1997). 52 R. Fletcher, Practical Methods of Optimization, 2nd ed. (Wiley, New York, 1987). 53 G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997); T. H. Fischer and J. E. Almlöf, J. Phys. Chem. 96, 9768 (1992). 54 R. E. Stanton, J. Chem. Phys. 75, 5416 (1981). 55 M. A. Natiello and G. E. Scuseria, Int. J. Quant. Chem. 26, 1039 (1984). 56 P. Cizek and J. Paldus, J. Chem. Phys. 47, 3976 (1967); H. Fukutome, Int. J. Quant. Chem. 20, 955 (1981); P. J. Thouless, Nucl. Phys. 21, 225 (1960). 57 V. Bach, E. H. Lieb, M. Loss et al., Phys. Rev. Lett. 72, 2981 (1994); P.-L. Lions, Comm. Math. PHys. 109, 33 (1987). 58 L. E. Dardenne, N. Makiuchi, L. A. C. Malbouisson et al., Int. J. Quant. Chem. 76, 600 (2000). 59 A. Schafer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 60 A. Kalemos, T. H. Dunning Jr., and A. Mavridis, J. Chem. Phys. 123, 014302 (2005); R. G. A. R. Maclagan and G. E. Scuseria, J. Chem. Phys. 106, 1491 (1997); I. Shim and K. A. Gingerich, Int. J. Quant. Chem. S23, 409 (1989). 61 H. Larsen, P. Jørgensen, J. Olsen et al., J. Chem. Phys. 113, 8908 (2000). 62 J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995). 63 J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985). 64 J. Olsen, H. J. Aa. Jensen, and P. Jørgensen, J. Comp. Phys. 74, 265 (1988). 98
65 T. Helgaker and P. Jørgensen, Theor. Chim. Acta 75, 111 (1989); T. Helgaker and P. Jørgensen, in Advances in Quantum Chemistry (Academic Press, 1988), Vol. 19; T. Helgaker and P. Jørgensen, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum Press, New York, 1992). 66 H. Larsen, T. Helgaker, P. Jørgensen et al., J. Chem. Phys. 115, 10344 (2001). 67 D. Feller and J. A. Sordo, J. Chem. Phys. 113, 485 (2000). 68 D. Sherrill E. F. C. Byrd, and M. Head-Gordon, J. Phys. Chem. A 105, 9736 (2001). 69 J. Olsen, LUCIA, a quantum chemical program package. 70 T. Helgaker, H. J. Aa. Jensen, P. Joergensen et al., DALTON, an electronic structure program (1997). 71 T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 72 K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules. (Van Nostrand, New York, 1979). 73 W. Kutzelnigg, Theor. Chim. Acta 80, 349 (1991). 74 J. W. Krogh and J. Olsen, Chem. Phys. Lett. 344, 578 (2001). 75 L. Thøgersen and J. Olsen, Chem. Phys. Lett. 393, 36 (2004). 76 P. G. Szalay, L. Thøgersen, J. Olsen et al., J. Phys. Chem. A 108, 3030 (2004). 99
- Page 1:
PhD Thesis Optimization of Densitie
- Page 5 and 6:
Contents Preface ..................
- Page 7:
Summary............................
- Page 11:
List of Publications This thesis in
- Page 14 and 15:
Part 1 Improving Self-consistent Fi
- Page 16 and 17:
Part 1 Improving Self-consistent Fi
- Page 18 and 19:
Part 1 Improving Self-consistent Fi
- Page 20 and 21:
Part 1 Improving Self-consistent Fi
- Page 22 and 23:
Part 1 Improving Self-consistent Fi
- Page 24 and 25:
Part 1 Improving Self-consistent Fi
- Page 26 and 27:
Part 1 Improving Self-consistent Fi
- Page 28 and 29:
Part 1 Improving Self-consistent Fi
- Page 30 and 31:
Part 1 Improving Self-consistent Fi
- Page 32 and 33:
Part 1 Improving Self-consistent Fi
- Page 34 and 35:
Part 1 Improving Self-consistent Fi
- Page 36 and 37:
Part 1 Improving Self-consistent Fi
- Page 38 and 39:
Part 1 Improving Self-consistent Fi
- Page 40 and 41:
Part 1 Improving Self-consistent Fi
- Page 42 and 43:
Part 1 Improving Self-consistent Fi
- Page 44 and 45:
Part 1 Improving Self-consistent Fi
- Page 46 and 47:
Part 1 Improving Self-consistent Fi
- Page 48 and 49:
Part 1 Improving Self-consistent Fi
- Page 50 and 51:
Part 1 Improving Self-consistent Fi
- Page 52 and 53:
Part 1 Improving Self-consistent Fi
- Page 54 and 55:
Part 1 Improving Self-consistent Fi
- Page 56 and 57:
Part 1 Improving Self-consistent Fi
- Page 58 and 59:
Part 1 Improving Self-consistent Fi
- Page 60 and 61: Part 1 Improving Self-consistent Fi
- Page 62 and 63: Part 1 Improving Self-consistent Fi
- Page 64 and 65: Part 1 Improving Self-consistent Fi
- Page 66 and 67: Part 1 Improving Self-consistent Fi
- Page 68 and 69: Part 1 Improving Self-consistent Fi
- Page 70 and 71: Part 1 Improving Self-consistent Fi
- Page 72 and 73: Part 2 Atomic Orbital Based Respons
- Page 74 and 75: Part 2 Atomic Orbital Based Respons
- Page 76 and 77: Part 2 Atomic Orbital Based Respons
- Page 78 and 79: Part 2 Atomic Orbital Based Respons
- Page 80 and 81: Part 2 Atomic Orbital Based Respons
- Page 82 and 83: Part 2 Atomic Orbital Based Respons
- Page 84 and 85: Part 2 Atomic Orbital Based Respons
- Page 86 and 87: Part 2 Atomic Orbital Based Respons
- Page 88 and 89: Part 2 Atomic Orbital Based Respons
- Page 90 and 91: Part 3 Benchmarking for Radicals ar
- Page 92 and 93: Part 3 Benchmarking for Radicals le
- Page 94 and 95: Part 3 Benchmarking for Radicals As
- Page 96 and 97: Part 3 Benchmarking for Radicals R
- Page 99: Summary The developments in compute
- Page 103: Appendix A The Derivatives of the D
- Page 106 and 107: Thus, the density element D µν is
- Page 109: References 1 2 3 4 5 6 7 8 9 C. C.
- Page 115 and 116: JOURNAL OF CHEMICAL PHYSICS VOLUME
- Page 117 and 118: 18 J. Chem. Phys., Vol. 121, No. 1,
- Page 119 and 120: 20 J. Chem. Phys., Vol. 121, No. 1,
- Page 121 and 122: 22 J. Chem. Phys., Vol. 121, No. 1,
- Page 123 and 124: 24 J. Chem. Phys., Vol. 121, No. 1,
- Page 125 and 126: 26 J. Chem. Phys., Vol. 121, No. 1,
- Page 127: Part 1 The Trust-region Self-consis
- Page 130 and 131: 074103-2 Thøgersen et al. J. Chem.
- Page 132 and 133: 074103-4 Thøgersen et al. J. Chem.
- Page 134 and 135: 074103-6 Thøgersen et al. J. Chem.
- Page 136 and 137: 074103-8 Thøgersen et al. J. Chem.
- Page 138 and 139: 074103-10 Thøgersen et al. J. Chem
- Page 140 and 141: 074103-12 Thøgersen et al. J. Chem
- Page 142 and 143: 074103-14 Thøgersen et al. J. Chem
- Page 144 and 145: 074103-16 Thøgersen et al. J. Chem
- Page 147: Part 3 A Coupled Cluster and Full C
- Page 150 and 151: L. Thøgersen, J. Olsen / Chemical
- Page 152 and 153: L. Thøgersen, J. Olsen / Chemical
- Page 154 and 155: L. Thøgersen, J. Olsen / Chemical
- Page 156 and 157: L. Thøgersen, J. Olsen / Chemical
- Page 159 and 160: 3030 J. Phys. Chem. A 2004, 108, 30
- Page 161 and 162:
3032 J. Phys. Chem. A, Vol. 108, No
- Page 163:
3034 J. Phys. Chem. A, Vol. 108, No