Skip to main content
SpringerLink
Log in

Surface Hopping Dynamics with DFT Excited States

  • Chapter
  • First Online:
Density-Functional Methods for Excited States

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 368))

Abstract

Nonadiabatic dynamics simulation of electronically-excited states has been a research area of fundamental importance, providing support for spectroscopy, explaining photoinduced processes, and predicting new phenomena in a variety of specialties, from basic physical-chemistry, through molecular biology, to materials engineering. The demands in the field, however, are quickly growing, and the development of surface hopping based on density functional theory (SH/DFT) has been a major advance in the field. In this contribution, the surface hopping approach, the methods for computation of excited states based on DFT, the connection between these methodologies, and their diverse implementations are reviewed. The shortcomings of the methods are critically addressed and a number of case studies from diverse fields are surveyed.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 259.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 329.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 329.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Abbreviations

ADC:

Algebraic diagrammatic construction

ALDA:

Adiabatic local density approximation

CASSCF:

Complete active space self-consistent field

CC:

Coupled cluster

CI:

Configuration interaction

CIS:

CI with single excitations

CPA:

Classical path approximation

DFT:

Density functional theory

DFTB:

Density functional based tight binding

DISH:

Decoherence-induced surface hopping

GFSH:

Global-flux surface hopping

LR:

Linear response

KS:

Kohn–Sham

MCSCF:

Multiconfigurational self-consistent field

MRCI:

Multireference CI

MR-CISD:

MRCI with singles and doubles

MRPT:

Multireference perturbation theory

REKS:

Spin-restricted ensemble-referenced KS

ROKS:

Restricted open-shell KS

RPA:

Random phase approximation

SDKS:

Single determinant KS

SH:

Surface hopping

SH/DFT:

Surface hopping with DFT excited states

TD:

Time-dependent

TDA:

Tamm–Dancoff approximation

TDHF:

Time-dependent Hartree–Fock

UBS:

Spin-unrestricted broken symmetry

References

  1. Winter NOC, Graf NK, Leutwyler S, Hattig C (2013) Phys Chem Chem Phys 15:6623

    Article  CAS  Google Scholar 

  2. Silva-Junior MR, Thiel W (2010) J Chem Theory Comput 6:1546

    Article  CAS  Google Scholar 

  3. Silva-Junior MR, Schreiber M, Sauer SPA, Thiel W (2010) J Chem Phys 133:174318

    Article  CAS  Google Scholar 

  4. Schreiber M, Silva-Junior MR, Sauer SPA, Thiel W (2008) J Chem Phys 128:134110

    Article  CAS  Google Scholar 

  5. Silva-Junior MR, Schreiber M, Sauer SPA, Thiel W (2008) J Chem Phys 129:104103

    Article  CAS  Google Scholar 

  6. Wu W, Zhang H, Braïda B, Shaik S, Hiberty P (2014) Theor Chem Acc 133:1

    Google Scholar 

  7. Dreuw A, Weisman JL, Head-Gordon M (2003) J Chem Phys 119:2943

    Article  CAS  Google Scholar 

  8. Yonehara T, Hanasaki K, Takatsuka K (2011) Chem Rev 112:499

    Article  CAS  Google Scholar 

  9. Yarkony DR (2011) Chem Rev 112:481

    Article  CAS  Google Scholar 

  10. Worth GA, Cederbaum LS (2004) Annu Rev Phys Chem 55:127

    Article  CAS  Google Scholar 

  11. Barbatti M (2011) WIREs Comput Mol Sci 1:620

    Article  CAS  Google Scholar 

  12. Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S (2013) J Chem Phys 138:224111

    Article  CAS  Google Scholar 

  13. Zheng J, Meana-Pañeda R, Truhlar DG (2014) J Phys Chem Lett 5:2039

    Article  CAS  Google Scholar 

  14. Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg AE, Tretiak S (2012) J Chem Phys 136:054108

    Article  CAS  Google Scholar 

  15. Akimov AV, Prezhdo OV (2014) Phys Rev Lett 113:153003

    Article  CAS  Google Scholar 

  16. Gorshkov VN, Tretiak S, Mozyrsky D (2013) Nat Commun 4:2144

    Article  CAS  Google Scholar 

  17. Kelly A, van Zon R, Schofield J, Kapral R (2012) J Chem Phys 136:084101

    Article  CAS  Google Scholar 

  18. Nikitin EE (1968) In: Hartmann H, Heidberg J, Heydtmann H, Kohlmaier GH (eds) Chemische Elementarprozesse. Springer, Berlin

    Google Scholar 

  19. Tully JC, Preston RK (1971) J Chem Phys 55:562

    Article  CAS  Google Scholar 

  20. Curchod BFE, Rothlisberger U, Tavernelli I (2013) ChemPhysChem 14:1314

    Article  CAS  Google Scholar 

  21. Akimov AV, Neukirch AJ, Prezhdo OV (2013) Chem Rev 113:4496

    Article  CAS  Google Scholar 

  22. Fabiano E, Keal TW, Thiel W (2008) Chem Phys 349:334

    Article  CAS  Google Scholar 

  23. Wang L, Trivedi D, Prezhdo OV (2014) J Chem Theory Comput 10:3598

    Article  CAS  Google Scholar 

  24. Fabiano E, Groenhof G, Thiel W (2008) Chem Phys 351:111

    Article  CAS  Google Scholar 

  25. Kammerer CF, Lasser C (2008) J Chem Phys 128:144102

    Article  CAS  Google Scholar 

  26. Lasser C, Swart T (2008) J Chem Phys 129:034302

    Article  CAS  Google Scholar 

  27. Zhu C, Nakamura H, Nobusada K (2000) Phys Chem Chem Phys 2:557

    Article  CAS  Google Scholar 

  28. Tully JC (1990) J Chem Phys 93:1061

    Article  CAS  Google Scholar 

  29. Blais NC, Truhlar DG (1983) J Chem Phys 79:1334

    Article  CAS  Google Scholar 

  30. Jaeger HM, Fischer S, Prezhdo OV (2012) J Chem Phys 137:22A545

    Article  CAS  Google Scholar 

  31. Hammes-Schiffer S, Tully JC (1994) J Chem Phys 101:4657

    Article  CAS  Google Scholar 

  32. Mitrić R, Werner U, Bonačić-Koutecký V (2008) J Chem Phys 129:164118

    Article  CAS  Google Scholar 

  33. Pittner J, Lischka H, Barbatti M (2009) Chem Phys 356:147

    Article  CAS  Google Scholar 

  34. Tapavicza E, Tavernelli I, Rothlisberger U (2007) Phys Rev Lett 98:023001

    Article  CAS  Google Scholar 

  35. Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M (2014) J Chem Theory Comput 10:1395

    Article  CAS  Google Scholar 

  36. Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE (2014) J Chem Phys 141:024114

    Article  CAS  Google Scholar 

  37. Granucci G, Persico M, Toniolo A (2001) J Chem Phys 114:10608

    Article  CAS  Google Scholar 

  38. Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H (2012) J Chem Phys 137:22A514

    Article  CAS  Google Scholar 

  39. Wang L, Prezhdo OV (2014) J Phys Chem Lett 5:713

    Article  CAS  Google Scholar 

  40. Schwartz BJ, Bittner ER, Prezhdo OV, Rossky PJ (1996) J Chem Phys 104:5942

    Article  CAS  Google Scholar 

  41. Zhu CY, Nangia S, Jasper AW, Truhlar DG (2004) J Chem Phys 121:7658

    Article  CAS  Google Scholar 

  42. Akimov AV, Long R, Prezhdo OV (2014) J Chem Phys 140:194107

    Article  CAS  Google Scholar 

  43. Granucci G, Persico M (2007) J Chem Phys 126:134114

    Article  CAS  Google Scholar 

  44. Granucci G, Persico M, Zoccante A (2010) J Chem Phys 133:134111

    Article  CAS  Google Scholar 

  45. Bajo JJ, González-Vázquez J, Sola IR, Santamaria J, Richter M, Marquetand P, González L (2011) J Phys Chem A 116:2800

    Article  CAS  Google Scholar 

  46. Granucci G, Persico M, Spighi G (2012) J Chem Phys 137:22A501

    Article  CAS  Google Scholar 

  47. Jones GA, Acocella A, Zerbetto F (2008) J Phys Chem A 112:9650

    Article  CAS  Google Scholar 

  48. Mitric R, Petersen J, Bonacic-Koutecky V (2009) Phys Rev A 79:053416

    Article  CAS  Google Scholar 

  49. Tavernelli I, Curchod BFE, Rothlisberger U (2010) Phys Rev A 81:052508

    Article  CAS  Google Scholar 

  50. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012527

    Article  CAS  Google Scholar 

  51. Baer R (2002) Chem Phys Lett 364:75

    Article  CAS  Google Scholar 

  52. Lopata K, Govind N (2011) J Chem Theory Comput 7:1344

    Article  CAS  Google Scholar 

  53. Dobson JF, Bunner MJ, Gross EKU (1997) Phys Rev Lett 79:1905

    Article  CAS  Google Scholar 

  54. Casida M (1995) In: Chong D (ed) Recent advances in density functional methods, part I. World Scientific, Singapore, p 155

    Chapter  Google Scholar 

  55. Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009

    Article  CAS  Google Scholar 

  56. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S, Seifert G (1998) Phys Rev B 58:7260

    Article  CAS  Google Scholar 

  57. Niehaus TA, Suhai S, Della Sala F, Lugli P, Elstner M, Seifert G, Frauenheim T (2001) Phys Rev B 63:085108

    Article  CAS  Google Scholar 

  58. Gonze X, Scheffler M (1999) Phys Rev Lett 82:4416

    Article  CAS  Google Scholar 

  59. Görling A (1996) Phys Rev A 54:3912

    Article  Google Scholar 

  60. Maitra NT (2006) J Chem Phys 125:014110

    Article  CAS  Google Scholar 

  61. Akimov AV, Prezhdo OV (2013) J Chem Theory Comput 9:4959

    Article  CAS  Google Scholar 

  62. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012525

    Article  CAS  Google Scholar 

  63. Gao X, Peng Q, Niu Y, Wang D, Shuai Z (2012) Phys Chem Chem Phys 14:14207

    Article  CAS  Google Scholar 

  64. Shenvi N, Roy S, Tully JC (2009) J Chem Phys 130:174107

    Article  CAS  Google Scholar 

  65. Frank I, Hutter J, Marx D, Parrinello M (1998) J Chem Phys 108:4060

    Article  CAS  Google Scholar 

  66. Doltsinis NL, Markwick PRL, Nieber H, Langer H (2008) In: Shukla MK, Leszczynski J (eds) Radiation induced molecular phenomena in nucleic acids. Springer, The Netherlands, p 265

    Chapter  Google Scholar 

  67. Röhrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U (2004) J Am Chem Soc 126:15328

    Article  CAS  Google Scholar 

  68. Doltsinis NL, Marx D (2002) Phys Rev Lett 88:166402

    Article  CAS  Google Scholar 

  69. Filatov M, Shaik S (1998) Chem Phys Lett 288:689

    Article  CAS  Google Scholar 

  70. Okazaki I, Sato F, Yoshihiro T, Ueno T, Kashiwagi H (1998) J Mol Struct (THEOCHEM) 451:109

    Article  CAS  Google Scholar 

  71. Gräfenstein J, Kraka E, Cremer D (1998) Chem Phys Lett 288:593

    Article  Google Scholar 

  72. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433

    Article  CAS  Google Scholar 

  73. Chernyak V, Mukamel S (2000) J Chem Phys 112:3572

    Article  CAS  Google Scholar 

  74. Hu C, Hirai H, Sugino O (2007) J Chem Phys 127:064103

    Article  CAS  Google Scholar 

  75. Hu C, Sugino O, Tateyama Y (2009) J Chem Phys 131:114101

    Article  CAS  Google Scholar 

  76. Hu C, Sugino O, Watanabe K (2014) J Chem Phys 140:054106

    Article  CAS  Google Scholar 

  77. Send R, Furche F (2010) J Chem Phys 132:044107

    Article  CAS  Google Scholar 

  78. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989) Chem Phys Lett 162:165

    Article  CAS  Google Scholar 

  79. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Mol Struct (THEOCHEM) 914:22

    Article  CAS  Google Scholar 

  80. Barbatti M, Pittner J, Pederzoli M, Werner U, Mitrić R, Bonačić-Koutecký V, Lischka H (2010) Chem Phys 375:26

    Article  CAS  Google Scholar 

  81. Werner U, Mitrić R, Suzuki T, Bonačić-Koutecký V (2008) Chem Phys 349:319

    Article  CAS  Google Scholar 

  82. Tavernelli I, Tapavicza E, Rothlisberger U (2009) J Chem Phys 130:124107

    Article  CAS  Google Scholar 

  83. Tavernelli I, Curchod BFE, Laktionov A, Rothlisberger U (2010) J Chem Phys 133:194104

    Article  CAS  Google Scholar 

  84. Tavernelli I, Curchod BFE, Rothlisberger U (2009) J Chem Phys 131:196101

    Article  CAS  Google Scholar 

  85. Franco de Carvalho F, Curchod BFE, Penfold TJ, Tavernelli I (2014) J Chem Phys 140:144103

    Google Scholar 

  86. Marian CM (2012) Wiley Interdiscip Rev Comput Mol Sci 2:187

    Article  CAS  Google Scholar 

  87. Chiodo S, Russo N (2008) J Comput Chem 29:912

    Article  CAS  Google Scholar 

  88. Chiodo SG, Russo N (2010) Chem Phys Lett 490:90

    Article  CAS  Google Scholar 

  89. Humeniuk A, Wohlgemuth M, Suzuki T, Mitrić R (2013) J Chem Phys 139:134104

    Article  CAS  Google Scholar 

  90. Billeter SR, Curioni A (2005) J Chem Phys 122:034105

    Article  CAS  Google Scholar 

  91. Filatov M (2015) Top Curr Chem (in press)

    Google Scholar 

  92. Hohenberg P, Kohn W (1964) Phys Rev 136:B864

    Article  Google Scholar 

  93. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2805

    Article  Google Scholar 

  94. Katriel J, Zahariev F, Burke K (2001) Int J Quantum Chem 85:432

    Article  CAS  Google Scholar 

  95. Cremer D (2001) Mol Phys 99:1899

    Article  CAS  Google Scholar 

  96. Huix-Rotllant M, Nikiforov A, Thiel W, Filatov M (2015) Top Curr Chem (in press)

    Google Scholar 

  97. Becke AD (2014) J Chem Phys 140:18A301

    Article  CAS  Google Scholar 

  98. Cremer D (2013) WIREs Comput Mol Sci 3:482

    Article  CAS  Google Scholar 

  99. Filatov M, Shaik S (1999) Chem Phys Lett 304:429

    Article  CAS  Google Scholar 

  100. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2809

    Article  CAS  Google Scholar 

  101. Filatov M (2015) WIREs Comput Mol Sci 5:146

    Article  CAS  Google Scholar 

  102. Grimme S, Waletzke M (1999) J Chem Phys 111:5645

    Article  CAS  Google Scholar 

  103. Beck EV, Stahlberg EA, Burggraf LW, Blaudeau J-P (2008) Chem Phys 349:158

    Article  CAS  Google Scholar 

  104. Kurzweil Y, Lawler KV, Head-Gordon M (2009) Mol Phys 107:2103

    Article  CAS  Google Scholar 

  105. Sharkas K, Savin A, Jensen HJA, Toulouse J (2012) J Chem Phys 137:044104

    Article  CAS  Google Scholar 

  106. Fromager E, Knecht S, Jensen HJA (2013) J Chem Phys 138:084101

    Google Scholar 

  107. Gräfenstein J, Kraka E, Filatov M, Cremer D (2002) Int J Mol Sci 3:360

    Article  Google Scholar 

  108. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297

    Article  CAS  Google Scholar 

  109. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257

    Article  CAS  Google Scholar 

  110. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540

    Article  CAS  Google Scholar 

  111. Becke AD (1988) Phys Rev A 38:3098

    Article  CAS  Google Scholar 

  112. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785

    Article  CAS  Google Scholar 

  113. Minami T, Nakano M, Castet F (2011) J Phys Chem Lett 2:1725

    Article  CAS  Google Scholar 

  114. Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T (2007) J Chem Theory Comput 3:1349

    Article  Google Scholar 

  115. Barbatti M, Paier J, Lischka H (2004) J Chem Phys 121:11614

    Article  CAS  Google Scholar 

  116. Dunning TH (1989) J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  117. Sellner B, Barbatti M, Müller T, Domcke W, Lischka H (2013) Mol Phys 111:2439

    Article  CAS  Google Scholar 

  118. Mori T, Glover WJ, Schuurman MS, Martinez TJ (2012) J Phys Chem A 116:2808

    Article  CAS  Google Scholar 

  119. Kosma K, Trushin SA, Fuss W, Schmid WE (2008) J Phys Chem A 112:7514

    Article  CAS  Google Scholar 

  120. Levine BG, Ko C, Quenneville J, Martínez TJ (2006) Mol Phys 104:1039

    Article  CAS  Google Scholar 

  121. Becke AD (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  122. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98:11623

    Article  CAS  Google Scholar 

  123. Tapavicza E, Tavernelli I, Rothlisberger U, Filippi C, Casida ME (2008) J Chem Phys 129:124108

    Article  CAS  Google Scholar 

  124. Hättig C (2005) Adv Quantum Chem 50:37

    Article  CAS  Google Scholar 

  125. Schirmer J (1982) Phys Rev A 26:2395

    Article  CAS  Google Scholar 

  126. Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M (2014) J Chem Theory Comput 10:3074

    Article  CAS  Google Scholar 

  127. Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M (2014) Phys Chem Chem Phys 16:18877

    Article  CAS  Google Scholar 

  128. Barbatti M (2014) J Am Chem Soc 136:10246

    Article  CAS  Google Scholar 

  129. Tuna D, Došlić N, Mališ M, Sobolewski AL, Domcke W (2014) J Phys Chem B 119:2112

    Article  CAS  Google Scholar 

  130. Barbatti M, Granucci G, Ruckenbauer M, Plasser F, Crespo-Otero R, Pittner J, Persico M, Lischka H (2013) NEWTON-X: a package for Newtonian dynamics close to the crossing seam: www.newtonx.org

  131. Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H (2014) WIREs Comput Mol Sci 4:26

    Article  CAS  Google Scholar 

  132. Akimov AV, Prezhdo OV (2014) J Chem Theory Comput 10:789

    Article  CAS  Google Scholar 

  133. Mitrić R, Werner U, Wohlgemuth M, Seifert G, Bonačić-Koutecký V (2009) J Phys Chem A 113:12700

    Article  CAS  Google Scholar 

  134. Craig CF, Duncan WR, Prezhdo OV (2005) Phys Rev Lett 95:163001

    Article  CAS  Google Scholar 

  135. Fischer M, Handt J, Schmidt R (2014) Phys Rev A 90:012526

    Article  CAS  Google Scholar 

  136. Shenvi N, Tully JC (2012) Faraday Discuss 157:325

    Article  CAS  Google Scholar 

  137. Doltsinis NL (2002) In: Grotendorst J, Marx D, Muramatsu A (eds) Quantum simulations of complex many-body systems: from theory to algorithms. John von Neumann Institute for Computing, Julich

    Google Scholar 

  138. Tully JC (1998) Faraday Discuss 110:407

    Article  CAS  Google Scholar 

  139. Castro A, Appel H, Oliveira M, Rozzi CA, Andrade X, Lorenzen F, Marques MAL, Gross EKU, Rubio A (2006) Phys Status Solidi B 243:2465

    Article  CAS  Google Scholar 

  140. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, revision D.01. Gaussian, Inc., Wallingford

    Google Scholar 

  141. Lischka H, Müller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R (2011) WIREs Comput Mol Sci 1:191

    Article  CAS  Google Scholar 

  142. Lischka H, Shepard R, Shavitt I, Pitzer RM, Dallos M, Müller T, Szalay PG, Brown FB, Ahlrichs R, Böhm HJ, Chang A, Comeau DC, Gdanitz R, Dachsel H, Ehrhardt C, Ernzerhof M, Höchtl P, Irle S, Kedziora G, Kovar T, Parasuk V, Pepper MJM, Scharf P, Schiffer H, Schindler M, Schüler M, Seth M, Stahlberg EA, Zhao J-G, Yabushita S, Zhang Z, Barbatti M, Matsika S, Schuurmann M, Yarkony DR, Brozell SR, Beck EV, Blaudeau J-P, Ruckenbauer M, Sellner B, Plasser F, Szymczak JJ (2012) COLUMBUS, an ab initio electronic structure program, release 7.0: www.univie.ac.at/columbus

  143. Gordon MS, Schmidt MW (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry the first forty years. Elsevier, Amsterdam, p 1167

    Chapter  Google Scholar 

  144. Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S (2011) ChemPhysChem 12:3365

    Article  CAS  Google Scholar 

  145. Tomasello G, Humeniuk A, Mitrić R (2014) J Phys Chem A 118:8437

    Article  CAS  Google Scholar 

  146. Klaumunzer B, Kroner D, Lischka H, Saalfrank P (2012) Phys Chem Chem Phys 14:8693

    Article  CAS  Google Scholar 

  147. Frank I, Damianos K (2007) J Chem Phys 126:125105

    Article  CAS  Google Scholar 

  148. Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W (2012) J Chem Phys 137:22A503

    Article  CAS  Google Scholar 

  149. Fischer SA, Habenicht BF, Madrid AB, Duncan WR, Prezhdo OV (2011) J Chem Phys 134:024102

    Google Scholar 

  150. Rodrigues GP, Ventura E, do Monte SA, Barbatti M (2014) J Phys Chem A 118:12041

    Article  CAS  Google Scholar 

  151. Langer H, Doltsinis NL (2004) Phys Chem Chem Phys 6:2742

    Article  CAS  Google Scholar 

  152. Langer H, Doltsinis NL, Marx D (2005) ChemPhysChem 6:1734

    Article  CAS  Google Scholar 

  153. Nieber H, Doltsinis NL (2008) Chem Phys 347:405

    Article  CAS  Google Scholar 

  154. Markwick PRL, Doltsinis NL, Schlitter J (2007) J Chem Phys 126:045104

    Article  CAS  Google Scholar 

  155. Wohlgemuth M, Bonačić-Koutecký V, Mitrić R (2011) J Chem Phys 135:054105

    Google Scholar 

  156. Mercier SR, Boyarkin OV, Kamariotis A, Guglielmi M, Tavernelli I, Cascella M, Rothlisberger U, Rizzo TR (2006) J Am Chem Soc 128:16938

    Article  CAS  Google Scholar 

  157. Hu W, Lendvay G, Maiti B, Schatz GC (2008) J Phys Chem A 112:2093

    Article  CAS  Google Scholar 

  158. Mališ M, Loquais Y, Gloaguen E, Biswal HS, Piuzzi F, Tardivel B, Brenner V, Broquier M, Jouvet C, Mons M, Došlić N, Ljubić I (2012) J Am Chem Soc 134:20340

    Article  CAS  Google Scholar 

  159. Guglielmi M, Tavernelli I, Rothlisberger U (2009) Phys Chem Chem Phys 11:4549

    Article  CAS  Google Scholar 

  160. Habenicht BF, Prezhdo OV (2008) Phys Rev Lett 100:197402

    Article  CAS  Google Scholar 

  161. Long R, Prezhdo OV (2014) Nano Lett 14:3335

    Article  CAS  Google Scholar 

  162. Habenicht BF, Prezhdo OV (2009) J Phys Chem C 113:14067

    Article  CAS  Google Scholar 

  163. Böckmann M, Doltsinis NL, Marx D (2010) Angew Chem 122:3454

    Article  Google Scholar 

  164. Bockmann M, Doltsinis NL, Marx D (2010) J Phys Chem A 114:745

    Article  CAS  Google Scholar 

  165. Neukirch AJ, Shamberger LC, Abad E, Haycock BJ, Wang H, Ortega J, Prezhdo OV, Lewis JP (2013) J Chem Theory Comput 10:14

    Article  CAS  Google Scholar 

  166. Akimov AV, Prezhdo OV (2014) J Am Chem Soc 136:1599

    Article  CAS  Google Scholar 

  167. Crespo-Otero R, Barbatti M (2011) J Chem Phys 134:164305

    Article  CAS  Google Scholar 

  168. Garavelli M (2006) Theor Chem Acc 116:87

    Article  CAS  Google Scholar 

  169. Tavernelli I, Curchod BFE, Rothlisberger U (2011) Chem Phys 391:101

    Article  CAS  Google Scholar 

  170. Jasper AW, Zhu CY, Nangia S, Truhlar DG (2004) Faraday Discuss 127:1

    Article  CAS  Google Scholar 

  171. Casida M, Natarajan B, Deutsch T (2012) In: Marques MAL, Maitra NT, Nogueira FMS, Gross EKU, Rubio A (eds) Fundamentals of time-dependent density functional theory. Springer, Berlin/Heidelberg, p 279

    Chapter  Google Scholar 

  172. Akimov AV, Muckerman JT, Prezhdo OV (2013) J Am Chem Soc 135:8682

    Article  CAS  Google Scholar 

  173. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287

    Article  CAS  Google Scholar 

  174. Barbatti M, Aquino AJA, Lischka H (2006) Mol Phys 104:1053

    Article  CAS  Google Scholar 

  175. Vazdar M, Eckert-Maksic M, Barbatti M, Lischka H (2009) Mol Phys 107:845

    Article  CAS  Google Scholar 

  176. Weingart O, Lan Z, Koslowski A, Thiel W (2011) J Phys Chem Lett 2:1506

    Article  CAS  Google Scholar 

  177. Pederzoli M, Pittner J, Barbatti M, Lischka H (2011) J Phys Chem A 115:11136

    Article  CAS  Google Scholar 

  178. Carstensen O, Sielk J, Schonborn JB, Granucci G, Hartke B (2010) J Chem Phys 133:124305

    Article  CAS  Google Scholar 

  179. Ootani Y, Satoh K, Nakayama A, Noro T, Taketsugu T (2009) J Chem Phys 131:194306

    Article  CAS  Google Scholar 

  180. Gao A-H, Li B, Zhang P-Y, Liu J (2014) Comput Theor Chem 1031:13

    Article  CAS  Google Scholar 

  181. Sobolewski AL, Domcke WG (2007) J Phys Chem A 111:11725

    Article  CAS  Google Scholar 

  182. Evans NL, Ullrich S (2010) J Phys Chem A 114:11225

    Article  CAS  Google Scholar 

  183. Mishra A, Bäuerle P (2012) Angew Chem Int Ed 51:2020

    Article  CAS  Google Scholar 

  184. Ameri T, Khoram P, Min J, Brabec CJ (2013) Adv Mater 25:4245

    Article  CAS  Google Scholar 

  185. Grancini G, Polli D, Fazzi D, Cabanillas-Gonzalez J, Cerullo G, Lanzani G (2011) J Phys Chem Lett 2:1099

    Article  CAS  Google Scholar 

  186. Veera S, Nismy NA, Adikaari AADT, Simon JH, Maxim S, Silva SRP (2011) Nanotechnology 22:265607

    Article  CAS  Google Scholar 

  187. Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M (2013) J Chem Theory Comput 9:533

    Article  CAS  Google Scholar 

Download references

Acknowledgments

We would like to thank Dr. Michael Filatov for kindly providing the REKS data for Fig. 3 and also Dr. W. Arbelo-González, Dr. Fazzi, Dr. G. Rodrigues, and Dr. T. Very for helpful discussions.

Author information

Authors and Affiliations

  1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany

    Mario Barbatti

  2. School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London, E1 4NS, UK

    Rachel Crespo-Otero

Authors
  1. Mario Barbatti
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Rachel Crespo-Otero
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Mario Barbatti .

Editor information

Editors and Affiliations

  1. Institut de Chimie Radicalaire, Université d'Aix-Marseille, Marseille, France

    Nicolas Ferré

  2. Inst. für Physikalische und Theoretische Chemie, Universität Bonn, Bonn, Germany

    Michael Filatov

  3. Institut für Physikalische und Theoretische Chemie, Goethe-Universität Frankfurt am Main, Frankfurt, Germany

    Miquel Huix-Rotllant

Rights and permissions

Reprints and permissions

Copyright information

© 2014 Springer International Publishing Switzerland

About this chapter

Cite this chapter

Barbatti, M., Crespo-Otero, R. (2014). Surface Hopping Dynamics with DFT Excited States. In: Ferré, N., Filatov, M., Huix-Rotllant, M. (eds) Density-Functional Methods for Excited States. Topics in Current Chemistry, vol 368. Springer, Cham. https://doi.org/10.1007/128_2014_605

Download citation

Publish with us

Policies and ethics

Search

Navigation