Applications of the Density Matrix Renormalization Group …
117
enabling an improved understanding of their magnetic properties. The case studies discussed in this chapter simply break the ground for what is expected to be a
challenging, exciting, and richly rewarding new field of quantum chemistry.
References
1. Kahn O (1993) Molecular magnetism. Wiley, New York
2. Malrieu JP, Caballol R, Calzado CJ, de Graaf C, Guihéry N (2014) Chem Rev 114:429–492
3. Moreira IDPR, Illas F (2006) Phys Chem Chem Phys 8:1645–1659
4. Neese F (2009) Coord Chem Rev 253:526–563
5. Illas F, Moreira IDPR, de Graaf C, Barone V (2000) Theor Chem Acc 104:265–272
6. Caballol R, Castell O, Illas F, Moreira IDPR, Malrieu JP (1997) J Phys Chem A
101:7860–7866
7. Noodleman L (1981) J Chem Phys 74:5737–5743
8. Noodleman L, Davidson ER (1986) Chem Phys 109:131–143
9. Yamaguchi K, Tsunekawa T, Toyoda Y, Fueno T (1988) Chem Phys Lett 143:371–376
10. Yamanaka S, Kawakami T, Nagao H, Yamaguchi K (1994) Chem Phys Lett 231:25–33
11. De Loth P, Cassoux P, Daudey JP, Malrieu JP (1981) J Am Chem Soc 103:4007–4016
12. White SR, Martin RL (1999) J Chem Phys 110:4127–4130
13. Schollwöck U (2011) Ann Phys 326:96–192
14. Moritz G, Wolf A, Reiher M (2005) J Chem Phys 123:184105
15. Marti KH, Ondík IM, Moritz G, Reiher M (2008) J Chem Phys 128:014104
16. Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Pedersen TB, Lindh R, Reiher M,
Gonzalez L (2015) Phys Chem Chem Phys 17:14383–14392
17. Hu W, Chan GKL (2015) J Chem Theory Comput 11:3000–3009
18. Kurashige Y, Yanai T (2009) J Chem Phys 130:234114
19. Kurashige Y, Chan GKL, Yanai T (2013) Nat Chem 5:660–666
20. Sharma S, Sivalingam K, Neese F, Chan GKL (2014) Nat Chem 6:927–933
21. Paul S, Cox N, Pantazis DA (2017) Inorg Chem 56:3875–3888
22. Harris TV, Kurashige Y, Yanai T, Morokuma K (2014) J Chem Phys 140:054303
23. Roemelt M, Krewald V, Pantazis DA (2018) J Chem Theory Comput 14:166–179
24. Chan GKL, Head-Gordon M (2002) J Chem Phys 116:4462–4476
25. Olivares-Amaya R, Hu W, Nakatani N, Sharma S, Yang J, Chan GKL (2015) J Chem Phys
142:034102
26. Keller SF, Reiher M (2014) Chimia 68:200–203
27. Knecht S, Hedegård ED, Keller S, Kovyrshin A, Ma Y, Muolo A, Stein CJ, Reiher M (2016)
Chimia 70:244–251
28. Bencini A, Gatteschi D (1990) EPR of exchange coupled systems. Springer Verlag, Berlin
29. Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F (2009)
Chem Eur J 15:5108–5123
30. Ginsberg AP (1980) J Am Chem Soc 102:111–117
31. Mouesca JM, Noodleman L, Case DA, Lamotte B (1995) Inorg Chem 34:4347–4359
32. Noodleman L, Post D, Baerends EJ (1982) Chem Phys 64:159–166
33. Neese F (2004) J Phys Chem Solids 65:781–785
34. Dai D, Whangbo M-H (2003) J Chem Phys 118:29–39
35. Ruiz E, Cano J, Alvarez S, Alemany P (1999) J Comput Chem 20:1391–1400
36. Yamaguchi K, Takahara Y, Fueno T (1986) Ab-initio molecular orbital studies of structure and
reactivity of transition metal-oxo compounds. In: Smith VH Jr, Scheafer HF III, Morokuma
K (eds) Applied quantum chemistry. D. Reidel, Boston, pp 155–184
37. Golub GH, Reinsch C (1970) Numer Math 14:403–420
117
enabling an improved understanding of their magnetic properties. The case studies discussed in this chapter simply break the ground for what is expected to be a
challenging, exciting, and richly rewarding new field of quantum chemistry.
References
1. Kahn O (1993) Molecular magnetism. Wiley, New York
2. Malrieu JP, Caballol R, Calzado CJ, de Graaf C, Guihéry N (2014) Chem Rev 114:429–492
3. Moreira IDPR, Illas F (2006) Phys Chem Chem Phys 8:1645–1659
4. Neese F (2009) Coord Chem Rev 253:526–563
5. Illas F, Moreira IDPR, de Graaf C, Barone V (2000) Theor Chem Acc 104:265–272
6. Caballol R, Castell O, Illas F, Moreira IDPR, Malrieu JP (1997) J Phys Chem A
101:7860–7866
7. Noodleman L (1981) J Chem Phys 74:5737–5743
8. Noodleman L, Davidson ER (1986) Chem Phys 109:131–143
9. Yamaguchi K, Tsunekawa T, Toyoda Y, Fueno T (1988) Chem Phys Lett 143:371–376
10. Yamanaka S, Kawakami T, Nagao H, Yamaguchi K (1994) Chem Phys Lett 231:25–33
11. De Loth P, Cassoux P, Daudey JP, Malrieu JP (1981) J Am Chem Soc 103:4007–4016
12. White SR, Martin RL (1999) J Chem Phys 110:4127–4130
13. Schollwöck U (2011) Ann Phys 326:96–192
14. Moritz G, Wolf A, Reiher M (2005) J Chem Phys 123:184105
15. Marti KH, Ondík IM, Moritz G, Reiher M (2008) J Chem Phys 128:014104
16. Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Pedersen TB, Lindh R, Reiher M,
Gonzalez L (2015) Phys Chem Chem Phys 17:14383–14392
17. Hu W, Chan GKL (2015) J Chem Theory Comput 11:3000–3009
18. Kurashige Y, Yanai T (2009) J Chem Phys 130:234114
19. Kurashige Y, Chan GKL, Yanai T (2013) Nat Chem 5:660–666
20. Sharma S, Sivalingam K, Neese F, Chan GKL (2014) Nat Chem 6:927–933
21. Paul S, Cox N, Pantazis DA (2017) Inorg Chem 56:3875–3888
22. Harris TV, Kurashige Y, Yanai T, Morokuma K (2014) J Chem Phys 140:054303
23. Roemelt M, Krewald V, Pantazis DA (2018) J Chem Theory Comput 14:166–179
24. Chan GKL, Head-Gordon M (2002) J Chem Phys 116:4462–4476
25. Olivares-Amaya R, Hu W, Nakatani N, Sharma S, Yang J, Chan GKL (2015) J Chem Phys
142:034102
26. Keller SF, Reiher M (2014) Chimia 68:200–203
27. Knecht S, Hedegård ED, Keller S, Kovyrshin A, Ma Y, Muolo A, Stein CJ, Reiher M (2016)
Chimia 70:244–251
28. Bencini A, Gatteschi D (1990) EPR of exchange coupled systems. Springer Verlag, Berlin
29. Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F (2009)
Chem Eur J 15:5108–5123
30. Ginsberg AP (1980) J Am Chem Soc 102:111–117
31. Mouesca JM, Noodleman L, Case DA, Lamotte B (1995) Inorg Chem 34:4347–4359
32. Noodleman L, Post D, Baerends EJ (1982) Chem Phys 64:159–166
33. Neese F (2004) J Phys Chem Solids 65:781–785
34. Dai D, Whangbo M-H (2003) J Chem Phys 118:29–39
35. Ruiz E, Cano J, Alvarez S, Alemany P (1999) J Comput Chem 20:1391–1400
36. Yamaguchi K, Takahara Y, Fueno T (1986) Ab-initio molecular orbital studies of structure and
reactivity of transition metal-oxo compounds. In: Smith VH Jr, Scheafer HF III, Morokuma
K (eds) Applied quantum chemistry. D. Reidel, Boston, pp 155–184
37. Golub GH, Reinsch C (1970) Numer Math 14:403–420