Abstract
In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, different basis set functions, density functionals, and van der Waals corrections are reported. The chemical features accessible through AIMD are discussed. These are IR, NMR, as well as EXAFS spectra, sampling methods like metadynamics and others, Wannier functions, dipole moments of molecules in condensed phase, and many other properties. Electrochemical reactions investigated by ab initio molecular dynamics methods in solution, on surfaces as well as complex interfaces, are also presented.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Notes
- 1.
Au, Ag, Cu, Pt, Ni, Ir, Rh, Co, Ru, Re, W, Mo, and Nb.
- 2.
Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au.
Abbreviations
- AIMD:
-
Ab initio molecular dynamics; molecular dynamics with electronic structure calculations on the fly
- ASPC:
-
Always stable predictor–corrector algorithm
- BOMD:
-
Born–Oppenheimer molecular dynamics; molecular dynamics with electronic structure calculations on the fly, diagonalization in each step
- CPMD:
-
Car–Parrinello molecular dynamics; molecular dynamics with electronic structure calculations on the fly, orthogonalization in each step otherwise the coefficients of the wavefunction are propagated like the nuclear positions
- CV:
-
Collective variables
- DFT:
-
Density functional theory; static quantum chemical method using functionals of the electronic density to account for electron correlation
- DVR:
-
Discrete variable representation
- ECP:
-
Effective core potential also called pseudopotential
- FBR:
-
Finite basis representation
- FES:
-
Free energy surface
- FFT:
-
Fast Fourier transformation
- GGA:
-
Generalized gradient approximation (GGA) functional, a functional that depends on density and its gradient
- HF:
-
Hartree–Fock, static quantum chemical method
- IR:
-
Infrared red
- loc:
-
Local functional depending only on r
- MD:
-
Molecular dynamics, simulation method
- MEP:
-
Minimum energy path
- MFEP:
-
Minimum free energy path
- MLWC:
-
Maximally localized Wannier centers
- MLWO:
-
Maximally localized Wannier orbitals
- MTD:
-
Metadynamics, method to calculate rare events
- NAO:
-
Numerically tabulated atom-centered orbitals
- NEMD:
-
Non-equilibrium molecular dynamics
- nl:
-
Non-local, functional depending not only on r but also on r′
- NPT:
-
NPT ensemble: isothermal-isobaric ensemble; constant particle (N), pressure (P), and temperature (T) simulation
- PBC:
-
Periodic boundary conditions
- QM/MM:
-
Hybrid quantum-mechanical/molecular-mechanical calculations
- RPA:
-
Random phase approximation
- SCF:
-
Self consistent field
- vdW:
-
van der Waals, dispersion forces; usually not well-described in DFT
References
Ehrenfest P (1927) Z Phys A 45:455–457
Dirac PAM (1930) Proc Camb Phil Soc 26:376–385
Marx D, Hutter J (2009) Ab initio molecular dynamics: basic theory and advanced methods. Cambridge University Press, Cambridge
Car R, Parrinello M (1985) Phys Rev Lett 55:2471–2474
Andersen HC (1980) J Chem Phys 72:2384–2393
Parrinello M, Rahman A (1980) Phys Rev Lett 45:1196–1199
Niklasson AMN, Tymczak CJ, Challacombe M (2006) Phys Rev Lett 97:123001
Niklasson AMN (2008) Phys Rev Lett 100:123004
Tuckerman ME (2010) Statistical mechanics: theory and molecular simulations. Oxford University Press, Oxford
Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford University Press, Oxford
Frenkel D, Smit B (2002) Understanding molecular simulation – from algorithms to applications, 2nd edn. Academic, San Diego
Huber H, Dyson AJ, Kirchner B (1999) Chem Soc Rev 28:121–133
Szabo A, Ostlund NS (1996) Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Publications, Inc., Mineola, New York
McQuarrie DA, Simon JD (1997) Physical chemistry: a molecular approach. University Science Books, Saulalito, California
Ryckaert J-P, Ciccotti G, Berendsen HJC (1977) J Comput Phys 23:327–341
Tangney P (2006) J Chem Phys 124:044111
Kolafa J (2004) J Comput Chem 25:335–342
Niklasson AMN, Steneteg P, Odell A, Bock N, Challacombe M, Tymczak CJ, Holmstroem E, Zheng G, Weber V (2009) J Chem Phys 130:214109
Odell A, Delin A, Johansson B, Bock N, Challacombe M, Niklasson AMN (2009) J Chem Phys 131:244106
Steneteg P, Abrikosov IA, Weber V, Niklasson AMN (2010) Phys Rev B 82:075110
Brommer KD, Larson BE, Needels M, Joannopoulos JD (1993) Comput Phys 7:350–362
Marx D Hutter J (2009) Ab initio molecular dynamics: basic theory and advanced methods. In: Modern methods and algorithms of quantum chemistry. p 301
Gygi F (2006) J Phys Conf Ser 46:268–277
Hutter J, Curioni A (2005) Parallel Comput 31:1–17
Hutter J, Curioni A (2005) Chem Phys Chem 6:1788–1793
Giannozzo P, Cavazzoni C (2009) Il Nuovo Cimento 32:49–52
VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T, Hutter J (2005) Comput Phys Commun 167:103–128
Haynes PD, Skylaris C-K, Mostofi AA, Payne MC (2006) Phys Status Solidi B 243:2489–2499
Resch M, Bönisch T, Tiyyagura S, Furui T, Seo Y, Bez W (eds) (2007) High performance computing on vector systems 2006. Springer, Berlin
Thar J, Reckien W, Kirchner B (2007) Top Curr Chem 268:133–171
Fattebert J-L, Gygi F (2006) Phys Rev B 73:115124
Bowler DR, Choudhury R, Gillan MJ, Miyazaki T (2006) Phys Status Solidi B 243:989–1000
Lee H-S, Tuckerman ME (2006) J Phys Chem A 110:5549–5560
Hine NDM, Haynes PD, Mostofi AA, Skylaris C-K, Payne M (2009) Comput Phys Commun 180:1041–1053
Genovese L et al (2008) J Chem Phys 129:014109
Lippert G, Hutter J, Parrinello M (1997) Mol Phys 92:477–488
Artacho E et al (2008) J Phys Condens Matter 20:064208
Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M (2009) Comput Phys Commun 180:2175–2196
Gaigeot M-P, Vuilleumier R, Sprik M, Borgis D (2005) J Chem Theory Comput 1:772–789
Cohen AJ, Mori-Sánchez P, Yang W (2008) Science 321:792–794
Heyd J, Scuseria GE, Ernerhof M (2003) J Chem Phys 118:8207–8215
Zhao Y, Truhlar DG (2008) Acc Chem Res 41:157–167
Spencer J, Alavi A (2008) Phys Rev B 77:193110
Guidon M, Hutter J, VandeVondele J (2009) J Chem Theory Comput 5:3010–3021
Guidon M, Schiffmann F, Hutter J, VandeVondele J (2008) J Chem Phys 128:214104
Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G (2010) J Chem Phys 132:094103
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2004) Phys Rev Lett 92:246401
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2005) Phys Rev Lett 95:109902(E)
Langreth DC, Dion M, Rydberg H, Schröder E, Hyldgaard P, Lundqvist BI (2005) Int J Quant Chem 101:599–610
Langreth DC et al (2009) J Phys Condens Matter 21:084203
Lee K, Murray ED, Kong L, Lundqvist BI, Langreth DC (2010) Phys Rev B 82:081101
von Lilienfeld OA, Tavernelli I, Röthlisberger U, Sebastiani D (2004) Phys Rev Lett 93:153004
Tapavicza E, Lin I-C, von Lilienfeld OA, Tavernelli I, Coutinho-Neto M, Röthlisberger U (2007) J Chem Theory Comput 3:1673–1679
Grimme S (2004) J Comput Chem 25:1463–1473
Grimme S (2006) J Comput Chem 27:1787–1799
Grimme S, Antony J, Ehrlich S, Krieg H (2010) J Chem Phys 132:154104
Thar J, Kirchner B (2009) J Chem Phys 130:124103
Kühne TD, Krack M, Mohamed FR, Parrinello M (2007) Phys Rev Lett 98:066401
Dai J, Yuan J (2009) Europhys Lett 88:20001
Kühne TD, Krack M, Parrinello M (2009) J Chem Theory Comput 5:235–241
Klimeš J, Bowler DR, Michaelides A (2010) J Phys Condens Matter 22:074203
Maragliano L, Fischer A, Vanden-Eijnden E, Ciccotti G (2006) J Chem Phys 125:024106
Ren W, Vanden-Eijnden E (2002) Phys Rev B 66:52301
Mills G, Jónsson H, Schenter GK (1995) Surf Sci 324:305–337
Laio A, Parrinello M (2002) Proc Natl Acad Sci USA 99:12562–12566
Iannuzzi M, Laio A, Parrinello M (2003) Phys Rev Lett 90:238302
Martonňák R, Laio A, Bernasconi M, Ceriani C, Raiteri P, Zipoli F, Parrinello M (2005) Z Kristallogr 220:489–498
Ensing B, Laio A, Parrinello M, Klein MI (2005) J Phys Chem B 109:6676–6687
Laio A, Rodriguez-Fortea A, Gervasio FL, Ceccarelli M, Parrinello M (2005) J Phys Chem B 109:6714–6721
Ensing B, Vivo MD, Liu Z, Moore P, Klein ML (2006) Acc Chem Res 39:73–81
Cucinotta CS, Ruini A, Catellani A, Stirling A (2006) Chem Phys Chem 7:1229–1234
Iftimie R, Tuckerman ME (2005) J Chem Phys 122:214508
Kaupp M, Bühl M, Malkin VG (eds) (2004) Calculation of NMR and EPR parameters – theory and application. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Sebastiani D, Parrinello M (2001) J Phys Chem A 105:1951–1958
Ochsenfeld C, Kussmann J, Koziol F (2004) Angew Chem Int Ed 43:4485–4489
Weber V, Iannuzzi M, Giani S, Hutter J, Declerck R, Waroquier M (2009) J Chem Phys 131:014106
Cavalleri M, Odelius M, Nilsson A, Petterson LGM (2004) J Chem Phys 121:10065–10075
Cavalleri M, Odelius M, Nordlund D, Nilsson A, Petterson LGM (2005) Phys Chem Chem Phys 7:2854–2858
Odelius M, Cavalleri M, Nilsson A, Pettersson LGM (2006) Phys Rev B 73:024205
Iannuzzi M, Hutter J (2007) Phys Chem Chem Phys 9:1599–1610
Iannuzzi M (2008) J Chem Phys 128:204506
Leetmaa M, Ljungberg M, Lyubartsev A, Nilsson A, Pettersson L (2010) J Electron Spectrosc Rel Phenom 177:135–157
Wannier GH (1937) Phys Rev 52:191–197
Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed 36:1809–1832
Fukui K (1981) Acc Chem Res 14:363–368
Silvestrelli PL, Marzari N, Vanderbilt D, Parrinello M (1998) Solid State Commun 107:7–11
Fitzhenry P, Bilek MMM, Mariks NA, Cooper NC, McKenzie DR (2003) J Phys Condens Matter 15:165–173
Bühl M, Chaumont A, Schurhammer R, Wipff G (2005) J Phys Chem B 109:18591–18599
Kirchner B, Seitsonen AP (2007) Inorg Chem 46:2751–2754
Kirchner B, Sebastiani D (2004) J Phys Chem A 108:11728–11732
di Dio PJ, Kirchner B (2011) Stereo-electronic effects from ab initio molecular dynamics simulations. Top Curr Chem. Springer (accepted)
Silvestrelli PL, Parrinello M (1999) Phys Rev Lett 82:3308–3311
Silvestrelli PL, Parrinello M (1999) J Chem Phys 111:3572–3580
Kuo I-FW, Mundy CJ (2004) Science 303:658–660
McGrath MJ, Siepmann JI, Kuo I-FW, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M (2006) J Phys Chem A 110:640–646
Handgraaf J-W, van Erp TS, Meijer EJ (2003) Chem Phys Lett 367:617–624
Whitfield TW, Crain J, Martyna GJ (2006) J Chem Phys 124:094503
Laasonen K, Sprik M, Parrinello M, Car R (1993) J Chem Phys 99:9080–9089
Fois ES, Sprik M, Parrinello M (1994) Chem Phys Lett 223:411–415
Sprik M, Hutter J, Parrinello M (1996) J Chem Phys 105:1142–1152
Silvestrelli PL, Bernasconi M, Parrinello M (1997) Chem Phys Lett 277:478–482
Asthagiri D, Pratt LR, Kress JD (2003) Phys Rev E 68:041505
Sharma M, Wu Y, Car R (2003) Int J Quant Chem 95:821–829
VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M (2005) J Chem Phys 122:014515
Lee H-S, Tuckerman ME (2006) J Chem Phys 125:154507
Schmidt J, VandeVondele J, Kuo I-FW, Sebastiani D, Siepmann JI, Hutter J, Mundy CJ (2009) J Phys Chem B 113:11959–11964
Lin I-C, Seitsonen AP, Coutinho-Neto MD, Tavernelli I, Röthlisberger U (2009) J Phys Chem B 113:1127–1131
Rogers RD, Seddon KR (2003) Science 302:792–793
Kirchner B (2009) In: Kirchner B (ed) Ionic liquids. Top Curr Chem, vol 290. Springer, Berlin, pp xi–xiii
Kirchner B (2009) In: Kirchner B (ed) Ionic liquids. Top Curr Chem, vol 290. Springer, Berlin, pp 213–262
Wasserscheid P, Welton T (eds) (2003) Ionic liquids in synthesis. Wiley-VCH, Weinheim
Rogers RD, Seddon KR (eds) (2005) Ionic liquids III A: fundamentals, progress, challenges, and opportunities. ACS Symposium Series, vol 901. American Chemical Society, Washington, DC
Del Pópolo MG, Lynden-Bell RM, Kohanoff J (2005) J Phys Chem B 109:5895–5902
Bhargava B, Balasubramanian S (2006) Chem Phys Lett 417:486–491
Bhargava BL, Balasubramanian S (2007) J Phys Chem B 111:4477–4487
Bhargava BL, Balasubramanian S (2008) J Phys Chem B 112:7566–7573
Thar J, Brehm M, Seitsonen AP, Kirchner B (2009) J Phys Chem B 113:15129–15132
Zahn S, Thar J, Kirchner B (2010) J Chem Phys 132:124506
Zahn S, Kirchner B (2008) J Phys Chem A 112:8430–8435
Izgorodina EI, Bernard UL, MacFarlane DR (2009) J Phys Chem A 113:7064–7072
Diraison M, Martyna GJ, Tuckerman ME (1999) J Chem Phys 111:1096–1103
Tsuchida E (2004) J Chem Phys 121:4740–4746
Röthlisberger U, Parrinello M (1997) J Chem Phys 106:4658–4694
Galli G, Hood RQ, Hazi AU, Gygi F (2000) Phys Rev B 61:909–912
Bonev SA, Militzer B, Galli G (2004) Phys Rev B 69:014101
Galli G, Martin RM, Car R, Parrinello M (1990) Phys Rev B 42:7470–7482
Marks NA, McKenzie DR, Pailthorpe BA, Bernasconi M, Parrinello M (1996) Phys Rev B 54:9703–9714
Silvestrelli PL, Parrinello M (1998) J Appl Phys 83:2478–2485
McCulloch DG, McKenzie DR, Goringe CM (2000) Phys Rev B 61:2349–2355
Wang X, Scandolo S, Car R (2005) Phys Rev Lett 95:185701
Kirchner B, Seitsonen AP, Hutter J (2006) J Phys Chem B 110:11475–11480
Senda Y, Shimojo F, Hoshino K (2002) J Phys Condens Matter 14:3715–3723
Anta JA, Madden PA (1999) J Phys Condens Matter 11:6099–6111
Foley M, Smargiassi E, Madden PA (1994) J Phys Condens Matter 6:5231–5241
Ji M, Gong XG (2004) J Phys Condens Matter 16:2507–2514
Štich I, Car R, Parrinello M (1991) Phys Rev B 44:4262–4274
Sugino O, Car R (1995) Phys Rev Lett 74:1823–1826
Senda Y, Shimojo F, Hoshino K (1999) J Phys Condens Matter 11:5387–5398
Gu T, Qin J, Xu C, Bian X (2004) Phys Rev B 70:144204
Jakse N, Pasturel A (2004) J Chem Phys 120:6124–6127
Pasquarello A, Laasonen K, Car R, Lee C, Vanderbilt D (1992) Phys Rev Lett 69:1982–1985
Godlevsky VV, Derby JJ, Chelikowsky JR (1998) Phys Rev Lett 81:4959–4962
Kresse G, Hafner J (1994) Phys Rev B 49:14251–14269
Kulkarni RV, Aulbur WG, Stroud D (1997) Phys Rev B 55:6896–6903
Chai J-D, Stroud D, Hafner J, Kresse G (2003) Phys Rev B 67:104205
Shimojo F, Munejiri S, Hoshino K, Zempo Y (2000) J Phys Condens Matter 12:6161–6172
Shimojo F, Hoshino K, Watabe M, Zempo Y (1998) J Phys Condens Matter 10:1199–1210
Jakse N, Pasturel A (2003) Phys Rev Lett 91:195501
de Wijs GA, Pastore G, Selloni A, van der Lugt W (1994) Europhys Lett 27:667–672
Kresse G, Hafner J (1997) Phys Rev B 55:7539–7548
Kresse G (1995) J Non-Cryst Solids 193:222–229
Laasonen K, Klein ML (1994) J Am Chem Soc 116:11620–11621
Kirchner B (2007) Chem Phys Chem 8:41–43
Marx D (2006) Chem Phys Chem 7:1848–1870
Marsalek O, Uhlig F, Frigato T, Schmidt B, Jungwirth P (2010) Phys Rev Lett 105:043002
Marsalek O, Uhlig F, Jungwirth P (2010) J Phys Chem C 114:20489–20495
Marsalek O, Frigato T, VandeVondele J, Bradforth SE, Schmidt B, Schtte C, Jungwirth P (2010) J Phys Chem B 114:915–920
Frigato T, VandeVondele J, Schmidt B, Schtte C, Jungwirth P (2008) J Phys Chem A 112:6125–6133
Kirchner B, Hutter J (2004) J Chem Phys 121:5133–5142
Kirchner B, Reiher M (2002) J Am Chem Soc 124:6206–6215
Gaigeot M-P, Sprik M (2003) J Phys Chem B 107:10344–10358
van Erp TS, Meijer EJ (2003) J Chem Phys 118:8831–8840
Kirchner B, Hutter J, Kuo I-FW, Mundy CJ (2004) Int J Mod Phys B 18:1951–1962
Thar J, Zahn S, Kirchner B (2008) J Phys Chem B 112:1456–1464
Tuckerman M, Laasonen K, Sprik M, Parrinello M (1995) J Chem Phys 103:150–161
Yarne DA, Tuckerman ME, Klein ML (2000) Chem Phys 258:163–169
Kuo I-F, Tobias DJ (2001) J Phys Chem B 105:5827–5832
Tobias DJ, Jungwirth P, Parrinello M (2001) J Chem Phys 114:7036–7044
Raugei S, Klein ML (2002) J Chem Phys 116:196–202
Leung K, Rempe SB (2004) J Am Chem Soc 126:344–351
Heuft JM, Meijer EJ (2005) J Chem Phys 122:094501
Heuft JM, Meijer EJ (2005) J Chem Phys 123:094506
Marx D, Sprik M, Parrinello M (1997) Chem Phys Lett 273:360–366
Ramaniah LM, Bernasconi M, Parrinello M (1999) J Chem Phys 111:1587–1591
Lyubartsev AP, Laasonen K, Laaksonen A (2001) J Chem Phys 114:3120–3126
Lightstone FC, Schwegler E, Hood RQ, Gygi F, Galli G (2001) Chem Phys Lett 343:549–555
Bakó I, Hutter J, Pálinkás G (2002) J Chem Phys 117:9838–9843
Lightstone FC, Schwegler E, Allesch M, Gygi F, Galli G (2005) Chem Phys Chem 6:1745–1749
Ikeda T, Hirata M, Kimura T (2005) J Chem Phys 122:024510
Amira S, Spångberg D, Hermansson K (2006) J Chem Phys 124:104501
Sa R, Zhu W, Shen J, Gong Z, Cheng J, Chen K, Jiang H (2006) J Phys Chem B 110:5094–5098
Moret M-E, Tavernelli I, Chergui M, Rothlisberger U (2010) Chem Eur J 16:5889–5894
Todorova T, Hünenberger PH, Hutter J (2008) J Chem Theory Comput 4:779–789
Mallik BS, Siepmann JI (2010) J Phys Chem B 114:12577–12584
Spickermann C, Thar J, Lehmann SBC, Zahn S, Hunger J, Buchner R, Hunt PA, Welton T, Kirchner B (2008) J Chem Phys 129:104505
Raugei S, Cardini G, Schettino V (1999) J Chem Phys 111:10887–10894
Raugei S, Cardini G, Schettino V (2001) J Chem Phys 114:4089–4098
Pagliai M, Raugei S, Cardini G, Schettino V (2001) Phys Chem Chem Phys 3:4870–4873
Pagliai M, Raugei S, Cardini G, Schettino V (2003) J Mol Struct (Theochem) 630:141–149
Mugnai M, Cardini G, Schettino V (2003) J Chem Phys 118:2767–2774
Ammal SC, Yamataka H, Aida M, Dupuis M (2003) Science 299:1555–1557
Yang S-Y, Fleurat-Lessard P, Hristov I, Ziegler T (2004) J Phys Chem A 108:9461–9468
Reiher M, Kirchner B, Hutter J, Sellmann D, Hess BA (2004) Chem Eur J 10:4443–4453
Kirchner B, Reiher M, Hille A, Hutter J, Hess BA (2005) Chem Eur J 11:574–583
Schenk S, Kirchner B, Reiher M (2009) Chem Eur J 15:5073–5082
Urakawa A, Iannuzzi M, Hutter J, Baiker A (2007) Chem Eur J 13:6828–6840
Michel C, Laio A, Mohammad F, Krack M, Parrinello M, Milet A (2007) Organometallics 26:1241–1249
Michel C, Milet A (2008) J Mol Struct (Theochem) 852:54–61
Izvekov S, Mazzolo A, VanOpdorp K, Voth GA (2001) J Chem Phys 114:3248–3257
Izvekov S, Voth GA (2001) J Chem Phys 115:7196–7206
Sugino O, Hamada I, Otani M, Morikawa Y, Ikeshoji T, Okamoto Y (2007) Surf Sci 601:5237–5240
Otani M, Hamada I, Sugino O, Morikawa Y, Okamoto Y, Ikeshoji T (2008) Phys Chem Chem Phys 10:3609–3612
Blumberger J, Tateyama Y, Sprik M (2005) Comput Phys Commun 169:256–261
VandeVondele J, Ayala R, Sulpizi M, Sprik M (2007) J Electroanal Chem 607:113–120
VandeVondele J, Sulpizi M, Sprik M (2007) Chimia 61:155–158
Lynden-Bell R (2007) Electrochem Commun 9:1857–1861
Moens J, Seidel R, Geerlings P, Faubel M, Winter B, Blumberger J (2010) J Phys Chem B 114:9173–9182
Tateyama Y, Blumberger J, Sprik M, Tavernelli I (2005) J Chem Phys 122:234505
Blumberger J, Bernasconi L, Tavernelli I, Vuilleumier R, Sprik M (2004) J Am Chem Soc 126:3928–3938
Blumberger J, Sprik M (2004) J Phys Chem B 180:6529–6535
Blumberger J (2008) J Am Chem Soc 130:16065–16068
Blumberger J, Sprik M (2005) J Phys Chem B 109:6793–6804
Blumberger J, Sprik M (2006) Theor Chem Acc 115:113–126
Seidel R, Faubel M, Winter B, Blumberger J (2009) J Am Chem Soc 131:16127–16137
Oberhofer H, Blumberger J (2009) J Chem Phys 131:064101
Ayala R, Sprik M (2006) J Chem Theory Comput 2:1403–1415
Tateyama Y, Blumberger J, Ohno T, Sprik M (2007) J Chem Phys 126:204506
Blumberger J, Tavernelli I, Klein ML, Sprik M (2006) J Chem Phys 124:064507
VandeVondele J, Lynden-Bell R, Meijer EJ, Sprik M (2006) J Phys Chem B 110:3614–3623
Cheng J, Sulpizi M, Sprik M (2009) J Chem Phys 131:154504
Sulpizi M, Raugei S, VandeVondele J, Carloni P, Sprik M (2007) J Phys Chem B 111:3969–3976
Santana JA, Mateo JJ, Ishikawa Y (2010) J Phys Chem C 114:4995–5002
Skúlason E, Tripkovic V, Björketun ME, Gudmundsdóttir S, Karlberg G, Rossmeisl J, Bligaard T, Jónsson H, Nørskov JK (2010) J Phys Chem C 114:18182–18197
Wang Y, Balbuena PB (2004) J Phys Chem B 108:4376–4384
Okamoto Y (2008) Appl Surf Sci 255:3434–3441
Hirunsit P, Balbuena PB (2009) Surf Sci 603:3239–3248
Ford DC, Nilekar AU, Xu Y, Mavrikakis M (2010) Surf Sci 604:1565–1575
Santana JA, Ishikawa Y (2010) Electrochim Acta 56:945–952
Schiffmann F, VandeVondele J, Hutter J, Urakawa A, Wirz R, Baiker A (2010) Proc Natl Acad Sci USA 107:4830–4833
Schiffmann F, Hutter J, VandeVondele J (2008) J Phys Condens Matter 20:064206
Acknowledgment
This work was supported by the DFG, in particular by the projects KI-768/4-2, KI-768/5-1, KI-768/5-2, KI-768/5-3, KI-768/6-1 and KI-768/7-1.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2011 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Kirchner, B., di Dio, P.J., Hutter, J. (2011). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B., Vrabec, J. (eds) Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry, vol 307. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2011_195
Download citation
DOI: https://doi.org/10.1007/128_2011_195
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-24967-9
Online ISBN: 978-3-642-24968-6
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)