68. Doltsinis NL, Marx D (2002) Phys Rev Lett 88:166402
69. Filatov M, Shaik S (1998) Chem Phys Lett 288:689
70. Okazaki I, Sato F, Yoshihiro T, Ueno T, Kashiwagi H (1998) J Mol Struct (THEOCHEM)
451:109
71. Gra ¨fenstein J, Kraka E, Cremer D (1998) Chem Phys Lett 288:593
72. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
73. Chernyak V, Mukamel S (2000) J Chem Phys 112:3572
74. Hu C, Hirai H, Sugino O (2007) J Chem Phys 127:064103
75. Hu C, Sugino O, Tateyama Y (2009) J Chem Phys 131:114101
76. Hu C, Sugino O, Watanabe K (2014) J Chem Phys 140:054106
77. Send R, Furche F (2010) J Chem Phys 132:044107
78. Ahlrichs R, Ba ¨r M, Ha ¨ser M, Horn H, Ko ¨lmel C (1989) Chem Phys Lett 162:165
79. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Mol Struct (THEOCHEM) 914:22
80. Barbatti M, Pittner J, Pederzoli M, Werner U, Mitric ´ R, Bonac ˇic ´-Koutecky ´ V, Lischka H
(2010) Chem Phys 375:26
81. Werner U, Mitric ´ R, Suzuki T, Bonac ˇic ´-Koutecky ´ V (2008) Chem Phys 349:319
82. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Chem Phys 130:124107
83. Tavernelli I, Curchod BFE, Laktionov A, Rothlisberger U (2010) J Chem Phys 133:194104
84. Tavernelli I, Curchod BFE, Rothlisberger U (2009) J Chem Phys 131:196101
85. Franco de Carvalho F, Curchod BFE, Penfold TJ, Tavernelli I (2014) J Chem Phys
140:144103
86. Marian CM (2012) Wiley Interdiscip Rev Comput Mol Sci 2:187
87. Chiodo S, Russo N (2008) J Comput Chem 29:912
88. Chiodo SG, Russo N (2010) Chem Phys Lett 490:90
89. Humeniuk A, Wohlgemuth M, Suzuki T, Mitric ´ R (2013) J Chem Phys 139:134104
90. Billeter SR, Curioni A (2005) J Chem Phys 122:034105
91. Filatov M (2015) Top Curr Chem (in press)
92. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
93. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2805
94. Katriel J, Zahariev F, Burke K (2001) Int J Quantum Chem 85:432
95. Cremer D (2001) Mol Phys 99:1899
96. Huix-Rotllant M, Nikiforov A, Thiel W, Filatov M (2015) Top Curr Chem (in press)
97. Becke AD (2014) J Chem Phys 140:18A301
98. Cremer D (2013) WIREs Comput Mol Sci 3:482
99. Filatov M, Shaik S (1999) Chem Phys Lett 304:429
100. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2809
101. Filatov M (2015) WIREs Comput Mol Sci 5:146
102. Grimme S, Waletzke M (1999) J Chem Phys 111:5645
103. Beck EV, Stahlberg EA, Burggraf LW, Blaudeau J-P (2008) Chem Phys 349:158
104. Kurzweil Y, Lawler KV, Head-Gordon M (2009) Mol Phys 107:2103
105. Sharkas K, Savin A, Jensen HJA, Toulouse J (2012) J Chem Phys 137:044104
106. Fromager E, Knecht S, Jensen HJA (2013) J Chem Phys 138:084101
107. Gra ¨fenstein J, Kraka E, Filatov M, Cremer D (2002) Int J Mol Sci 3:360
108. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297
109. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257
110. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
111. Becke AD (1988) Phys Rev A 38:3098
112. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
113. Minami T, Nakano M, Castet F (2011) J Phys Chem Lett 2:1725
114. Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R,
Morokuma K, Lundberg M, Elstner M, Ko ¨hler C, Frauenheim T (2007) J Chem Theory
Comput 3:1349
115. Barbatti M, Paier J, Lischka H (2004) J Chem Phys 121:11614
Surface Hopping Dynamics with DFT Excited States
441
69. Filatov M, Shaik S (1998) Chem Phys Lett 288:689
70. Okazaki I, Sato F, Yoshihiro T, Ueno T, Kashiwagi H (1998) J Mol Struct (THEOCHEM)
451:109
71. Gra ¨fenstein J, Kraka E, Cremer D (1998) Chem Phys Lett 288:593
72. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
73. Chernyak V, Mukamel S (2000) J Chem Phys 112:3572
74. Hu C, Hirai H, Sugino O (2007) J Chem Phys 127:064103
75. Hu C, Sugino O, Tateyama Y (2009) J Chem Phys 131:114101
76. Hu C, Sugino O, Watanabe K (2014) J Chem Phys 140:054106
77. Send R, Furche F (2010) J Chem Phys 132:044107
78. Ahlrichs R, Ba ¨r M, Ha ¨ser M, Horn H, Ko ¨lmel C (1989) Chem Phys Lett 162:165
79. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Mol Struct (THEOCHEM) 914:22
80. Barbatti M, Pittner J, Pederzoli M, Werner U, Mitric ´ R, Bonac ˇic ´-Koutecky ´ V, Lischka H
(2010) Chem Phys 375:26
81. Werner U, Mitric ´ R, Suzuki T, Bonac ˇic ´-Koutecky ´ V (2008) Chem Phys 349:319
82. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Chem Phys 130:124107
83. Tavernelli I, Curchod BFE, Laktionov A, Rothlisberger U (2010) J Chem Phys 133:194104
84. Tavernelli I, Curchod BFE, Rothlisberger U (2009) J Chem Phys 131:196101
85. Franco de Carvalho F, Curchod BFE, Penfold TJ, Tavernelli I (2014) J Chem Phys
140:144103
86. Marian CM (2012) Wiley Interdiscip Rev Comput Mol Sci 2:187
87. Chiodo S, Russo N (2008) J Comput Chem 29:912
88. Chiodo SG, Russo N (2010) Chem Phys Lett 490:90
89. Humeniuk A, Wohlgemuth M, Suzuki T, Mitric ´ R (2013) J Chem Phys 139:134104
90. Billeter SR, Curioni A (2005) J Chem Phys 122:034105
91. Filatov M (2015) Top Curr Chem (in press)
92. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
93. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2805
94. Katriel J, Zahariev F, Burke K (2001) Int J Quantum Chem 85:432
95. Cremer D (2001) Mol Phys 99:1899
96. Huix-Rotllant M, Nikiforov A, Thiel W, Filatov M (2015) Top Curr Chem (in press)
97. Becke AD (2014) J Chem Phys 140:18A301
98. Cremer D (2013) WIREs Comput Mol Sci 3:482
99. Filatov M, Shaik S (1999) Chem Phys Lett 304:429
100. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2809
101. Filatov M (2015) WIREs Comput Mol Sci 5:146
102. Grimme S, Waletzke M (1999) J Chem Phys 111:5645
103. Beck EV, Stahlberg EA, Burggraf LW, Blaudeau J-P (2008) Chem Phys 349:158
104. Kurzweil Y, Lawler KV, Head-Gordon M (2009) Mol Phys 107:2103
105. Sharkas K, Savin A, Jensen HJA, Toulouse J (2012) J Chem Phys 137:044104
106. Fromager E, Knecht S, Jensen HJA (2013) J Chem Phys 138:084101
107. Gra ¨fenstein J, Kraka E, Filatov M, Cremer D (2002) Int J Mol Sci 3:360
108. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297
109. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257
110. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
111. Becke AD (1988) Phys Rev A 38:3098
112. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
113. Minami T, Nakano M, Castet F (2011) J Phys Chem Lett 2:1725
114. Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R,
Morokuma K, Lundberg M, Elstner M, Ko ¨hler C, Frauenheim T (2007) J Chem Theory
Comput 3:1349
115. Barbatti M, Paier J, Lischka H (2004) J Chem Phys 121:11614
Surface Hopping Dynamics with DFT Excited States
441