Skip to main content
Fachgebiete
Automobil + Motoren Bauwesen + Immobilien Business IT + Informatik Elektrotechnik + Elektronik Energie + Nachhaltigkeit Finance + Banking Management + Führung Marketing + Vertrieb Maschinenbau + Werkstoffe Versicherung + Risiko
DE
EN
Bücher
Zeitschriften
Themenseiten
Organisationspsychologie Projektmanagement Marketing Smart Manufacturing
Weitere Formate
Podcasts Webinare Technik Webinare Wirtschaft Kongresse Veranstaltungskalender Awards
Jetzt Einzelzugang starten
Zugang für Unternehmen
Referenzkunden
SLX-Digitalkonferenz: Zukunftswerkstatt 2024

Mehr Umsatz mit Top-Kontakten

Am 7. Mai erfahren Sie, wie Vertriebsteams Leadgenerierung, Leadnurturing und Leadstrategien effizient steuern können.
Erweiterte Suche
Anmelden
nach oben
Erschienen in:
Accurate Thermochemistry for Large Molecules with Modern Density Functionals Kapitel lesen Erstes Kapitel lesen

2015 | OriginalPaper | Buchkapitel

Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry

verfasst von : Benjamin G. Janesko

Erschienen in: Density Functionals

Verlag: Springer International Publishing

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config
loading …

Abstract

Density functional theory with generalized gradient approximations (GGAs) for the exchange-correlation density functional is widely used to model adsorption and reaction of molecules on surfaces. In other areas of computational chemistry, GGAs have largely been replaced by more accurate meta-GGA and hybrid approximations. Meta-GGAs and hybrids can ameliorate GGAs’ systematic over-delocalization of electrons and systematic underestimate of reaction barriers. This chapter discusses extensions of meta-GGAs and screened hybrids to surface chemistry. It reviews evidence that GGAs’ systematic underestimate of gas-phase reaction barriers carries over to reactions on surfaces, and that meta-GGAs and screened hybrids can improve results. It closes with recent applications and new work towards more accurate functionals for surfaces. These promising results motivate further exploration of meta-GGAs and screened hybrids for surface chemistry.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

Jetzt informieren
Vorheriges Kapitel Accurate Thermochemistry for Large Molecules with Modern Density Functionals
Nächstes Kapitel Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
Literatur
1.
Ertl G (2009) Reactions at solid surfaces. Wiley, Hoboken
2.
Kneipp J, Kneipp H, Kneipp K (2008) Chem Rev 37:1052
3.
Manthiram A, Murugan AV, Sarkar A, Muraliganth T (2008) Energy Environ Sci 1:621
4.
5.
The Nobel Prize in Chemistry 2007. Nobelprize.org. Nobel Media AB 2013. Web 8 Dec 2013
6.
7.
8.
Galvis HMT, Koeken AC, Bitter JH, Davidian T, Ruitenbeek M, Dugulan AI, de Jong KP (2013) J Catal 303:22
9.
Mitchell WJ, Wang Y, Xie J, and Weinberg WH (1993) J Am Chem Soc 115:4381
10.
Heiz U, Schneider WD (2000) J Phys D Appl Phys 33:R85
11.
Zhang S, Nguyen L, Zhu Y, Zhan S, Tsung CKF, Tao FF (2013) Acc Chem Res 46:1731
12.
Vang RT, Lauritsen JV, Lægsgaard E, Bensebacher F (2008) Chem Soc Rev 37:2191
13.
Maitlis PM (2004) J Organomet Chem 689:4366
14.
Neurock M, van Santen RA (2006) Molecular heterogeneous catalysis: a conceptual and computational approach. Wiley-VCH Verlag GmbH & Co. KGaA, Weinham
15.
Schatz GC, Van Duyne RP (2002) In: Chalmers JM, Griffiths PR (eds) Handbook of vibrational spectroscopy. Wiley, New York
16.
Zhao LL, Jensen L, Schatz GC (2006) J Am Chem Soc 128:2911
17.
Son YW, Cohen ML, Louie SG (2006) Nature 444:347
18.
Ovesen CV, Clausen BS, Hammershøi BS, Steffensen G, Askgaard T, Chorkendorff I, Nørskov JK, Rasmussen PB, Stoltze P, Taylor P (1996) J Catal 158:170
19.
Callaghan C, Fishtik I, Datta R (2002) Worchester Polytechnic Institute, Fuel Chemistry Division Preprints
20.
Grabow LC, Gokhale AA, Evans ST, Dumesic JA, Mavrikakis M (2008) J Phys Chem C 112:4608
21.
Mirwald JR, Inderwildi OR (2012) Phys Chem Chem Phys 14:7028
22.
Lanzani G, Martinazzo R, Materzanini G, Pino I, Tantardini GF (2007) Theor Chem Acc 117:805
23.
Czekaj I, Wambach J, Kröcher O (2009) Int J Mol Sci 10:4310
24.
Huang P, Carter EA (2008) Annu Rev Phys Chem 59:261
25.
Bauschlicher CW Jr (1994) J Chem Phys 101:3250
26.
Filippi C, Healy SB, Kratzer P, Pehlke E, Scheffler M (2002) Phys Rev Lett 89:166102
27.
Szabo A, Ostlund NS (1989) Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Publications Inc., Mineola, New York
28.
de Jong GT, Bickelhaupt FM (2006) J Chem Theory Comput 2:322
29.
Njegic B, Gordon MS (2008) J Chem Phys 129:124705
30.
Wang Y, Qian HJ, Morokuma K, Irle S (2012) J Phys Chem A 116:7154
31.
Hansen JA, Ehara M, Piecuch P (2013) J Phys Chem A 117:10416
32.
Pozzo M, Alfè D (2008) Phys Rev B 78:245313
33.
Kanai Y, Takeuchi N (2009) J Chem Phys 131:214708
34.
Hsing CR, Wei CM, Chou MY (2012) J Phys Condens Matter 24:395002
35.
Hoggan PE (2013) Int J Quant Chem 113:277
36.
Ren X, Rinke P, Scheffler M (2009) Phys Rev B 80:045402
37.
Göltl F, Grüneis A, Bučko T, Hafner J (2012) J Chem Phys 137:114111
38.
Mittendorfer F, Garhofer A, Redinger J, Klimeš J, Harl J, Kresse G (2011) Phys Rev B 84:201401
39.
Ren X, Rinke P, Joas C, Scheffler M (2012) J Mater Sci 47:7447
40.
Kim HJ, Tkatchenko A, Cho JH, Scheffler M (2012) Phys Rev B 85:041403(R)
41.
Karlický F, Lazar P, Dubecký M, Otyepka M (2013) J Chem Theory Comput 9:3670
42.
Olsen T, Thygesen KS (2013) Phys Rev B 87:075111
43.
Hayashi K, Sato S, Bai S, Higuchi Y, Ozawa N, Shimazaki T, Adachi J, Martin JM, Kubo M (2012) Faraday Discuss 156:137
44.
Hohenberg P, Kohn W (1964) Phys Rev B136:864
45.
Kohn W, Sham L (1965) Phys Rev 140:A1133
46.
ISI Web of Science. Accessed 17 Dec 2013
47.
Burke K (2012) J Chem Phys 136:150901
48.
Bartlett RJ, Schweigert IV, Lotrich VF (2006) J Mol Struct 771:1
49.
Perdew JP, Schmidt K (2001) In: Van Doren V, Van Alsenoy C, Geerlings P (eds) Density functional theory and its application to materials. American Institute of Physics, Melville, pp 1–20
50.
51.
Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58(8):1200
52.
Gell-Mann M, Brueckner KA (1957) Phys Rev 106:364
53.
Ceperley DM, Alder BJ (1980) Phys Rev Lett 45:566
54.
Burke K, Cruz FG, Lam KC (1998) J Chem Phys 109(19):8161
55.
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865, 78:1396(E) (1997)
56.
Becke AD (1993) J Chem Phys 98(2):1372
57.
58.
Janthon P, Kozlov SM, Viñes F, Limtrakul J, Illas F (2013) J Chem Theory Comput 9:1631
59.
Stroppa A, Kresse G (2008) New J Phys 10:063020
60.
Schimka L, Harl J, Stroppa A, Grüneis A, Marsman M, Mittendorfer F, Kresse G (2010) Nat Mater 9:741
61.
Goerigk L, Grimme S (2011) Phys Chem Chem Phys 13:6670
62.
Perdew JP, Ruzsinszky A, Csonka GA, Vydrov OA, Scuseria GE, Constantin LI, Zhou X, Burke K (2008) Phys Rev Lett 100:136406
63.
Armiento R, Mattsson AE (2005) Phys Rev B 72:085108
64.
Wu Z, Cohen RE (2006) Phys Rev B 73:235116
65.
Tran F, Lasowski R, Blaha P, Schwarz K (2007) Phys Rev B 75:115131
66.
Zhang Y, Yang W (1998) Phys Rev Lett 80:890
67.
Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59:7413
68.
69.
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
70.
71.
Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC (1998) J Chem Phys 109:6264
72.
Perdew JP (1991) In: Ziesche P, Eschrig H (eds) Electronic structure of solids’91. Akademie Verlag, Berlin
73.
Patton DC, Pederson MR (1997) Phys Rev A 56:R2495
74.
Grimme S (2011) WIREs Comput Mol Sci 1:211
75.
Johnson ER, Mackie ID, DiLabio GA (2009) J Phys Organ Chem 22:1127
76.
Klimes J, Michaelides A (2012) J Chem Phys 137:120901
77.
Ramalho JAPP, Gomes JRB, Illas F (2013) RSC Adv 3:13085
78.
Thrower JD, Friis EE, Skov AL, Nilsson L, Andersen M, Ferrighi L, Jrgensen B, Baouche S, Balog R, Hammer B, Hornekr L (2013) J Phys Chem C 117(26):13520
79.
Romaner L, Nabok D, Puschnig P, Zojer E, Ambrosch-Draxl C (2009) New J Phys 11:053010
80.
Ruiz VG, Liu W, Zojer E, Scheffler M, Tkatchenko A (2012) Phys Rev Lett 108:146103
81.
Londero E, Karlson EK, Landahl M, Ostrovskii D, Rydberg JD, Schröder E (2012) J Phys Condens Matter 24(42):424212
82.
Rakow JR, Tüllmann S, Holthausen MC (2009) J Phys Chem A 113:12035
83.
Zhao Y, Truhlar DG (2008) J Phys Chem C 112:6860
84.
Gomes J, Zimmerman PM, Head-Gordon M, Bell AT (2012) J Phys Chem C 116:15406
85.
Goerigk L, Grimme S (2010) J Chem Theory Comput 6:107
86.
Zhao Y, Lynch BJ, Truhlar DG (2004) J Phys Chem A 108:2715
87.
Zhao Y, Gonzáles-García N, Truhlar DG (2005) J Phys Chem A 109:2012, 110:4942(E) (2006)
88.
Gerber IC, Ángyán JG (2007) J Chem Phys 126:044103
89.
Schwabe T, Grimme S (2007) Phys Chem Chem Phys 9:3397
90.
Benighaus T, DiStasio RA Jr, Lochan RC, Chai JD, Head-Gordon M (2008) J Phys Chem A 112:2702
91.
Chai JD, Head-Gordon M (2008) Phys Chem Chem Phys 10:6615
92.
Lin YS, Li GD, Mao SP, Chai JD (2012) J Chem Theory Comput. dx.doi.org/10.1021/ct300715s
93.
Svelle S, Tuma C, Rozanska X, Kerber T, Sauer J (2009) J Am Chem Soc 131(2):816
94.
Hafner J (2008) J Comput Chem 29:2044
95.
Greeley J, Nørskov JK, Mavrikakis M (2002) Annu Rev Phys Chem 53:319
96.
Nørskov JK, Abild-Pedersen F, Studt F, Bligaard T (2011) Proc Natl Acad Sci USA 108:937
97.
Hod O, Peralta JE, Scuseria GE (2007) Phys Rev B 76:233401
98.
Chen Z, Lu YM, Rooks MJ, Avouris P (2007) Physica E 40:228
99.
Han MY, Özyilmaz B, Zhang Y, Kim P (2007) Phys Rev Lett 98:206805
100.
Kozlov SM, Viñes F, Görling A (2011) Adv Mater 23:2638
101.
Balog R, Jrgensen B, Nilsson L, Andersen M, Rienks E, Bianchi M, Fanetti M, Lgs-gaard E, Baraldi A, Lizzit S, Sljivancanin Z, Besenbacher F, Hammer B, Pedersen TG, Hofmann P, Hornekr L (2010) Nat Mater 9:315
102.
Lopez-Bezanilla A, Huang J, Terrones H, Sumpter BG (2011) Nano Lett 11:3267
103.
Miotto R, Srivastava GP, Ferraz AC (1998) Phys Rev B 58:7944
104.
Lee SH, Kang MH (1998) Phys Rev B 58:4903
105.
Chung ON, Kim H, Chung S, Koo JY (2006) Phys Rev B 73:033303
106.
Bowler DR, Owen JHG (2007) Phys Rev B 75:155310
107.
Owen JHG (2009) J Phys Condens Matter 21:44301
108.
Honkala K, Hellman A, Remediakis IN, Logadottir A, Carlsson A, Dahl S, Christiansen CH, Nørskov JK (2005) Science 307:555
109.
Dahl S, Logadottir A, Egeberg RC, Larsen JH, Chorkendorff I, Törnqvist E, Nørskov JK (1999) Phys Rev Lett 83:1814
110.
Ciobica IM, Van Santen RA (2003) J Phys Chem B 107:3808
111.
Inderwildi OR, Jenkins SJ, King DA (2008) J Phys Chem C 112:1305
112.
Andersson M, Abild-Pedersen F, Remediakis I, Bligaard T, Jones G, Engæk J, Lytken O, Horch S, Nielsen J, Sehested J, Rostrup-Nielsen J, Nørskov J, Chorkendorff I (2008) J Catal 255:6
113.
Inderwildi OR, Jenkins SJ, King DA (2008) Angew Chem Int Ed 47:5253
114.
Ojeda M, Nabar R, Nilekar AU, Ishikawa A, Mavrikakis M, Iglesia E (2010) J Catal 272:287
115.
Shetty S, Jansen PJ, van Santen RA (2009) J Am Chem Soc 131:12874
116.
Liu ZP, Hu P (2002) J Am Chem Soc 124:11568
117.
Huo CF, Wu BS, Gao P, Li YYYW, Jiao H (2011) Angew Chem Int Ed 50:7403
118.
Bengaard H, Nørskov J, Sehested J, Clausen B, Nielsen L, Molenbroek A, Rostrup-Nielsen J (2002) J Catal 209(2):365
119.
Curulla-Ferre D, Govender A, Bromfield TC, Niemantsverdriet JWH (2006) J Phys Chem B 110:13897
120.
Ge Q, Neurock M (2006) J Phys Chem B 110:15368
121.
Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM (2010) Topics Catal 53:326
122.
van Santen RA, Ghouri MM, Shetty S, Hensen EMH (2011) Catal Sci Technol 1:891
123.
Alfonso DR (2013) J Phys Chem C 117:20562
124.
Newsome DS (1980) Catal Rev Sci Eng 21:275
125.
Gokhale AA, Dumesic JA, Mavrikakis M (2008) J Am Chem Soc 130:1402
126.
Grabow LC, Mavrikakis M (2011) ACS Catal 1:365
127.
Sanchez A, Abbet S, Heitz U, Scheider WD, Häkkinen H, Barnett RN, Landman U (1999) J Phys Chem A 103:9573
128.
Yoon B, Häkkinen H, Landman U, Wörz AS, Antonetti JM, Abbet S, Judai K, Heitz U (2005) Science 307:403
129.
Janssens TVW, Clausen BS, Hvolbk B, Falsig H, Christensen CH, Bligaard T, Nrskov JK (2007) Topics Catal 44:15
130.
Boronat M, Concepción P, Corma A (2009) J Phys Chem C 113:16772
131.
Zhang C, Michaelides A, Jenkins ST (2011) Phys Chem Chem Phys 13:22
132.
Feibelman PJ, Hammer B, Nørskov JK, Wagner F, Scheffler M, Stumpf R, Watwe R, Dumesic J (2001) J Phys Chem B 105:4018
133.
Hammer B, Morikawa Y, Nørskov JK (1996) Phys Rev Lett 76:2141
134.
Abild-Pedersen F, Greeley J, Studt F, Rossmeisl J, Munter TR, Moses PG, Skulason E, Bligaard T, Norskov JK (2007) Phys Rev Lett 99:016105
135.
Luengnaruemitchai A, Osuwan S, Gulari E (2003) Catal Commun 4:215
136.
Schumachera N, Boisena A, Dahl S, Gokhalec AA, Kandoic S, Grabowc L, Dumesicc J, Mavrikakis M, Chorkendorff I (2005) J Catal 229:265
137.
Bligaard T, Nørskov JK, Dahl S, Matthiesen J, Christensen CH, Sehested J (2004) J Catal 224:206
138.
Cheng J, Hu P (2008) J Am Chem Soc 130:10868
139.
Andersson MP, Bligaard T, Kustov A, Larsen KE, Greeley J, Johannessen T, Christensen CH, Nørskov JK (2006) J Catal 239:501
140.
Sehested J, Larsen KE, Kustov AL, Frey AM, Johannessen T, Bligaard T, Andersson MP, Nørskov JK, Christensen CH (2007) Topics Catal 45:9
141.
Studt F, Abild-Pedersen F, Bligaard T, Sørensen RJ, Christiansen CH, Nørskov JK (2009) Science 320:1320
142.
Greeley J, Mavrikakis M (2004) Nat Mater 3:810
143.
Nørskov JK, Bligaard T, Rossmeisl J, Christiansen CH (2009) Nat Chem 1:37
144.
Mori-Sánchez P, Cohen AJ, Yang W (2006) J Chem Phys 125:201102
145.
Perdew JP, Ruzsinszky A, Constantin LA, Sun J, Csonka GI (2009) J Chem Theory Comput 5:902
146.
Csonka GI, Perdew JP, Ruzsinszky A (2010) J Chem Theory Comput 6(12):3688
147.
Deng L, Branchadell V, Ziegler T (1994) J Am Chem Soc 116:10645
148.
Andersson S, Grüning M (2004) J Phys Chem A 108:7621
149.
Riley KE, Op’t Holt BT, Merz KE Jr (2007) J Chem Theory Comput 3:407
150.
Zheng J, Zhao Y, Truhlar DG (2009) J Chem Theory Comput 5:808
151.
Yang K, Zheng J, Zhao Y, Truhlar DG (2010) J Chem Phys 132:164117
152.
Henderson TM, Izmaylov AF, Scuseria GE, Savin A (2008) J Chem Theory Comput 4:1254
153.
Janesko BG, Scuseria GE (2008) J Chem Phys 129:124110
154.
Mangiatordi GF, Brémond E, Adamo C (2012) J Chem Theory Comput 8:3082
155.
Nachtigall P, Jordan KD, Smith A, Jónsson H (1996) J Chem Phys 104:148
156.
Dürr M, Raschke MB, Pehlke E, Höfer U (2001) Phys Rev Lett 86:123
157.
de Jong GT, Bickelhaupt FM (2005) J Phys Chem A 109:9685
158.
de Jong GT, Geerke DP, Diefenbach A, Bickelhaupt FM (2005) Chem Phys 313:261
159.
de Jong GT, Geerke DP, Diffenbach A, Solá M, Bickelhaupt FM (2005) J Comput Chem 26:1007
160.
Moncho S, Brothers EN, Janesko BG (2013) J Phys Chem C 117:7487
161.
Livshits E, Baer R, Kosloff R (2009) J Phys Chem A 113:7521
162.
Behler J, Delley B, Lorenz S, Reuter K, Scheffler M (2005) Phys Rev Lett 94:036104
163.
Liu HR, Xiang H, Gong XG (2011) J Chem Phys 135:214702
164.
Lousada CM, Johansson AJ, Brinck T, Jonsson M (2013) Phys Chem Chem Phys 15:5539
165.
Sniatynsky R, Janesko BG, El-Mellouhi F, Brothers EN (2012) J Phys Chem C 116:26396
166.
Hossain MZ, Yamashita Y, Mukai K, Yoshinobu J (2003) Phys Rev B 68:235322
167.
Smedarchina ZK, Zgierski MZ (2003) Int J Mol Sci 4:445
168.
Uthaisar C, Barone V (2010) Nano Lett 10:2838
169.
Barone V, Brothers EN, Janesko BG (2013) J Chem Theory Comput 9:4853
170.
Lopez N, Illas F, Rösch N, Pacchioni G (1999) J Chem Phys 110:4873
171.
Di Valentin C, Pacchioni G, Selloni A (2006) Phys Rev Lett 97:166803
172.
Pan Y, Nilius N, Freund HJ, Paier J, Penschke C, Sauer J (2013) Phys Rev Lett 111:206101
173.
174.
Wellendorff J, Lundgaard KT, Møgelhøj A, Petzold V, Landis DD, Nørskov JK, Bligaard T, Jacobsen KW (2012) Phys Rev B 85:235149
175.
Rajasekaran S, Abild-Pedersen F, Ogasawara H, Nilsson A, Kaya S (2013) Phys Rev Lett 111:085503
176.
Brogaard RY, Weckhuysen BM, Nørskov JK (2013) J Catal 300:235
177.
Studt F, Abild-Pedersen F, Varley JB, Nørskov JK (2013) Catal Lett 143:71
178.
Peverati R, Zhao Y, Truhlar DG (2011) J Phys Chem Lett 2:1991
179.
Perverati R, Truhlar DG (2012) J Chem Theory Comput 8:2310
180.
Perverati R, Truhlar DG (2012) Phys Chem Chem Phys 14:13171
181.
Díaz C, Pijper E, Olsen RA, Busnengo HF, Auerbach DJ, Kroes GJ (2009) Science 326:832
182.
Kroes GJ (2012) Phys Chem Chem Phys 14:14966
183.
Chuang YY, Radhakrishnan ML, Fast PL, Cramer CJ, Truhlar DG (1999) J Phys Chem A 103:4893
184.
185.
Kim MC, Sim E, Burke K (2013) Phys Rev Lett 111:073003
186.
Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI (2006) J Chem Phys 124:094108
187.
Wu Q, Kaduk B, van Voorhis T (2008) J Chem Phys 130:034109
188.
189.
Perdew JP, Staroverov VN, Tao J, Scuseria GE (2008) Phys Rev A 78:052513
190.
Yang W, Zhang Y, Ayers PW (2000) Phys Rev Lett 84:5172
191.
Zhang Y, Yang W (1998) J Chem Phys 109(7):2604
192.
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE (2006) J Chem Phys 125:194112
193.
Mori-Sánchez P, Cohen AJ, Yang W (2008) Phys Rev Lett 100:146401
194.
Burke K, Perdew JP, Ernzerhof M (1998) J Chem Phys 109:3760
195.
Garza AJ, Jimenez-Hoyos CA, Scuseria GE (2013) J Chem Phys 138:134102
196.
Seidl A, Görling A, Vogl P, Majewski JA, Levy M (1996) Phys Rev B 53:3764
197.
Cohen AJ, Mori-Sánchez P, Yang W (2008) Phys Rev B 77:115123
198.
Yang W, Cohen AJ, Mori-Sánchez P (2012) J Chem Phys 136:204111
199.
Sharp RT, Horton GK (1953) Phys Rev 90:317
200.
Krieger JB, Li Y, Iafrate GJ (1992) Phys Rev A 45:101
201.
Ivanov S, Hirata S, Bartlett RJ (1999) Phys Rev Lett 83:5455
202.
Staroverov VN, Scuseria GE, Davidson ER (2006) J Chem Phys 124:114103
203.
Becke AD (1993) J Chem Phys 98(7):5648
204.
Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98(45):11623
205.
Lynch BJ, Fast PL, Harris M, Truhlar DG (2000) J Phys Chem A 104(21):4811
206.
Stoll H, Savin A (1985) In: Dreizler R, da Providencia J (eds) Density functional methods in physics. Plenum, New York, p 177
207.
Savin A (1996) In: Seminario JM (ed) Recent developments and applications of modern density functional theory. Elsevier, Amsterdam, p 327
208.
Leininger T, Stoll H, Werner HJ, Savin A (1997) Chem Phys Lett 275:151
209.
Furche F, Perdew JP (2006) J Chem Phys 124:044103
210.
Schultz NE, Zhao Y, Truhlar DG (2005) J Phys Chem A 109:11127
211.
212.
Anisimov VI, Zaanen J, Andersen OK (1991) Phys Rev B 44:943
213.
Loschen C, Carrasco J, Neyman KM, Illas F (2007) Phys Rev B 75(3):035115
214.
Baer R, Neuhauser D (2005) Phys Rev Lett 94:043002
215.
Livshits E, Baer R (2007) Phys Chem Chem Phys 9:2932
216.
Stein T, Kronik L, Baer R (2009) J Am Chem Soc 131:2818
217.
Odashima MM, Capelle K (2009) Phys Rev A 79:062515
218.
Marques MAL, Vidal J, Oliveria MJT, Reining L, Botti S (2011) Phys Rev B 83:035119
219.
Stein T, Eisenberg H, Kronik L, Baer R (2010) Phys Rev Lett 105:266802
220.
Jaramillo J, Scuseria GE, Ernzerhof M (2003) J Chem Phys 118(3):1068
221.
Arbuznikov AV, Kaupp M (2011) Int J Quant Chem 111:2625
222.
Haunschild R, Odashima MM, Scuseria GE, Perdew JP, Capelle K (2012) J Chem Phys 136:184102
223.
Becke AD (2003) J Chem Phys 119(6):2972
224.
Becke AD (2005) J Chem Phys 122:064101
225.
Arbuznikov AV, Kaupp M (2012) J Chem Phys 136:014111
226.
Paier J, Marsman M, Hummer K, Kresse G, Gerber IC, Ángyán JA (2006) J Chem Phys 124:154709
227.
Gygi F, Baldereschi A (1986) Phys Rev B 34:4405
228.
Broqvist P, Alkauskas A, Pasquarello A (2009) Phys Rev B 80:085114
229.
Zecca L, Gori-Giorgi P, Moroni S, Bachelet GB (2004) Phys Rev B 70:205127
230.
Monkhorst HJ (1979) Phys Rev B 20:1504
231.
Stroppa A, Termentzidis K, Paier J, Kresse G, Hafner J (2007) Phys Rev B 76:195440
232.
Gil A, Clotet A, Ricart JM, Kresse G, Garciá-Hernández M, Rösch N, Sautet P (2003) Surf Sci 530:71
233.
234.
Bylander DM, Kleinman L (1990) Phys Rev B 41:7868
235.
Heyd J, Scuseria GE, Ernzerhof M (2003) J Chem Phys 118(18):8207, 124:219906 (2006)
236.
Toulouse J, Colonna F, Savin A (2004) Phys Rev A 70:062505
237.
Barone V, Hod O, Peralta JE, Scuseria GE (2011) Acc Chem Res 44:269
238.
Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) J Chem Phys 125:224106
239.
Henderson TM, Izmaylov AF, Scalmani G, Scuseria GE (2009) J Chem Phys 131:044108
240.
Ernzerhof M, Perdew JP (1998) J Chem Phys 109(9):3313
241.
Henderson TM, Janesko BG, Scuseria GE (2008) J Chem Phys 128:194105
242.
Heyd J, Scuseria GE (2004) J Chem Phys 120:7274
243.
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, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, 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 O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09, Revision B.01. Gaussian Inc., Wallingford
244.
Kresse G, Furthmüller J (1996) Phys Rev B 54:11169
245.
Marsman M, Paier J, Stroppa A, Kresse G (2008) J Phys Condens Matter 20:064201
246.
Janesko BG, Henderson TM, Scuseria GE (2009) Phys Chem Chem Phys 11:443
247.
Henderson TM, Janesko BG, Scuseria GE (2008) J Phys Chem A 112:12530
248.
Perdew JP, Ernzerhof M, Burke K (1996) J Chem Phys 105(22):9982
249.
Moussa JA, Schultz PA, Chelikowsky JR (2012) J Chem Phys 136:204117
250.
Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) J Chem Phys 123:174101
251.
252.
Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
253.
Krukau AV, Scuseria GE, Perdew JP, Savin A (2008) J Chem Phys 129:124103
254.
Shimka L, Harl J, Kresse G (2011) J Chem Phys 134:024116
255.
Yousaf KE, Brothers EN (2010) J Chem Theory Comput 6:864
256.
Song JW, Yamashita K, Hirao K (2011) J Chem Phys 135:071103
257.
Perverati R, Truhlar DG (2012) Phys Chem Chem Phys 14:16187
258.
Henderson TM, Izmaylov AF, Scuseria GE, Savin A (2007) J Chem Phys 127:221103
259.
Lucero MJ, Henderson T, Scuseria GE (2012) J Phys Condens Matter 24:145504
260.
Constantin LA, Perdew JP (2006) Phys Rev B 75:155109
261.
Staroverov VN, Scuseria GE, Tao J, Perdew JP (2003) J Chem Phys 119(23):12129
262.
Perdew JP, Kurth S, Zupan A, Blaha P (1999) Phys Rev Lett 82:2544, 82:5179 (1999)
263.
Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Phys Rev Lett 91:146401
264.
Almeida LM, Perdew JP, Fiolhais C (2002) Phys Rev B 66:075115
265.
Van Voorhis T, Scuseria GE (1998) J Chem Phys 109(2):400
266.
Kanai Y, Wang X, Selloni A, Car R (2006) J Chem Phys 125:234104
267.
Perdew JP, Ruzsinszky A, Constantin LA, Csonka GI, Sun J (2009) Phys Rev Lett 103:026403
268.
Zhao Y, Truhlar DG (2006) J Chem Phys 125:194101
269.
Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215
270.
Madsen GKH, Ferrighi L, Hammer B (2010) J Phys Chem Lett 1:515
271.
Sun J, Xiao B, Ruzsinszky A (2012) J Chem Phys 137:051110
272.
Sun J, Haunschild R, Xiao B, Bulik I, Scuseria GE, Perdew JP (2013) J Chem Phys 138:044113
273.
Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP (2013) Phys Rev Lett 111:106401
274.
Peverati R, Truhlar DG (2012) J Phys Chem Lett 3:117
275.
Wheeler SE, Houk KN (2010) J Chem Theory Comput 6:395
276.
Ferrighi L, Madsen GKH, Hammer B (2011) J Chem Phys 135:084704
277.
Andersen M, Hornekær L, Hammer B (2012) Phys Rev B 86:085405
278.
Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L (2011) J Chem Theory Comput 7(12):3944
279.
Balog R, Andersen M, Jrgensen B, Sljivancanin Z, Hammer B, Baraldi A, Larciprete R, Hofmann P, Hornekr L, Lizzit S (2013) ACS Nano 7:3823
280.
Grns E, Andersen M, Arman MA, Gerber T, Hammer B, Schnadt J, Andersen JN, Michely T, Knudsen J (2013) J Phys Chem C 117(32):16438
281.
Zhu M, Aikens CM, Hollander FJ, Schatz GC, Jin R (2008) J Am Chem Soc 130(18):5883
282.
Ferrighi L, Pan YX, Grönbek H, Hammer B (2012) J Phys Chem C 116:7374
283.
Luo S, Zhao Y, Truhlar DG (2012) J Phys Chem Lett 3:2975
284.
Sun J, Marsman M, Ruzsinszky A, Kresse G, Perdew JP (2011) Phys Rev B 83:121410
285.
Batista ER, Heyd J, Hennig RG, Uberuaga BP, Martin RL, Scuseria GE, Umrigar CJ, Wilkins JW (2006) Phys Rev B 74:121102(R)
286.
El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE (2013) J Phys Condens Matter 25:135501
287.
Paier J, Penschke C, Sauer J (2013) Chem Rev 113:3949
288.
Penschke C, Paier J, Sauer J (2013) J Phys Chem C 117:5274
289.
Papageorgiou AC, Beglitis NS, Pang CL, Teobaldi G, Cabailh G, Chen Q, Fisher AJ, Hofer WA, Thornton G (2010) Proc Natl Acad Sci 107(6):2391
290.
Teobaldi G, Tanimura K, Shluger AL (2010) Phys Rev B 82:174104
291.
Pacchioni G (2008) J Chem Phys 128:182505
292.
Vilhelmsen LB, Walton KS, Sholl DS (2012) J Am Chem Soc 134:12807
293.
Yadnum S, Choomwattana S, Khongpracha P, Sirijaraensre J, Limtrakul J (2013) ChemPhysChem 14:923
294.
Valero R, Gomes JRB, Truhlar DG, Illas F (2008) J Chem Phys 129:124710
295.
Valero R, Gomes JRB, Truhlar DG, Illas F (2010) J Chem Phys 132:104701
296.
Paier J, Marsman M, Kresse G (2007) J Chem Phys 127:024103
297.
Lynch BJ, Truhlar DG (2003) J Phys Chem A 107:8996, 108:1460(E) (2004)
298.
Bealing CR, Ranprasad R (2013) J Chem Phys 139:174904
299.
Fu Q, Saltzburg H, Flytzani-Stephanopoulos M (2003) Science 301:935
300.
Lu W, Filimonov SN, Carrasco J, Tkatchenko A (2013) Nat Commun 4:2569
301.
Civarelli B, Zicovich-Wilson CM, Valenzaon L, Ugliengo P (2008) Cryst Eng Comm 10:405
302.
Zicovich-Wilson CM, Kirtman B, Civalleri B, Ramírez-Solís A (2010) Phys Chem Chem Phys 12:3289
303.
Civarelli B, Maschio L, Ugliengo P, Zicovich-Wilson CM (2010) Phys Chem Chem Phys 12:6382
304.
Leverentz HR, Qi HW, Truhlar DG (2013) J Chem Theory Comput 9(2):995
305.
Aguero A, Janesko BG (2012) J Chem Phys 136:024111
306.
Janesko BG (2013) In J Quant Chem 113:83
Metadaten
Titel
Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
verfasst von
Benjamin G. Janesko
Copyright-Jahr
2015
Buch
Density Functionals

Print ISBN: 978-3-319-19691-6

Electronic ISBN: 978-3-319-19692-3

Copyright-Jahr: 2015

DOI
https://doi.org/10.1007/128_2014_555