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Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 16, 2013, Pages

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

(5) Souza, A M a Rungger, I a Pemmaraju, C D a Schwingenschloegl, U b Sanvito, S a

a TRINITY COLLEGE DUBLIN (Ireland)

b KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84885199590 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.88.165112 Document Type: Article

Times cited : (67)

References (51)

1
- 34447580226
- CPCHFT 1439-4235 10.1002/cphc.200700177
- N. Koch, Chem. Phys. Chem. CPCHFT 1439-4235 10.1002/cphc.200700177 8, 1438 (2007).
- (2007) Chem. Phys. Chem. , vol.8 , pp. 1438
- Koch, N.¹

2
- 0031572707
- EULEEJ 0295-5075 10.1209/epl/i1997-00442-2
- R. Hesper, L. H. Tjeng, and G. A. Sawatzky, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i1997-00442-2 40, 177 (1997).
- (1997) Europhys. Lett. , vol.40 , pp. 177
- Hesper, R.¹ Tjeng, L.H.² Sawatzky, G.A.³

3
- 18144386607
- Molecules on insulating films: Scanning-tunneling microscopy imaging of individual molecular orbitals
- DOI 10.1103/PhysRevLett.94.026803, 026803
- J. Repp, G. Meyer, S. M. Stojković, A. Gourdon, and C. Joachim, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.026803 94, 026803 (2005). (Pubitemid 40620170)
- (2005) Physical Review Letters , vol.94 , Issue.2 , pp. 1-4
- Repp, J.¹ Meyer, G.² Stojkovic, S.M.³ Gourdon, A.⁴ Joachim, C.⁵

4
- 19744381327
- PRBMDO 1098-0121 10.1103/PhysRevB.70.115418
- X. Lu, M. Grobis, K. H. Khoo, S. G. Louie, and M. F. Crommie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.115418 70, 115418 (2004).
- (2004) Phys. Rev. B , vol.70 , pp. 115418
- Lu, X.¹ Grobis, M.² Khoo, K.H.³ Louie, S.G.⁴ Crommie, M.F.⁵

5
- 83655167145
- 1476-1122 10.1038/nmat3159
- M. T. Greiner, M. G. Helander, W.-M. Tang, Z.-B. Wang, J. Qiu, and Z.-H. Lu, Nat. Mater. 1476-1122 10.1038/nmat3159 11, 76 (2011).
- (2011) Nat. Mater. , vol.11 , pp. 76
- Greiner, M.T.¹ Helander, M.G.² Tang, W.-M.³ Wang, Z.-B.⁴ Qiu, J.⁵ Lu, Z.-H.⁶

6
- 10644250257
- PHRVAO 0031-899X 10.1103/PhysRev.136.B864
- P. Hohemberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohemberg, P.¹ Kohn, W.²

7
- 0042113153
- PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
- W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

8
- 0000058492
- PRBMDO 1098-0121 10.1103/PhysRevB.18.7165
- J. F. Janak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.18.7165 18, 7165 (1978).
- (1978) Phys. Rev. B , vol.18 , pp. 7165
- Janak, J.F.¹

9
- 0001132752
- PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levy, M.³ Balduz, J.L.⁴

10
- 3343011193
- PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
- J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
- (1983) Phys. Rev. Lett. , vol.51 , pp. 1884
- Perdew, J.P.¹ Levy, M.²

11
- 33744691386
- PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
- D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
- (1980) Phys. Rev. Lett. , vol.45 , pp. 566
- Ceperley, D.M.¹ Alder, B.J.²

12
- 34250817103
- JCPSA6 0021-9606 10.1063/1.464304
- A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

13
- 33846424625
- PRBMDO 1098-0121 10.1103/PhysRevB.75.045101
- C. D. Pemmaraju, T. Archer, D. Sánchez-Portal, and S. Sanvito, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.045101 75, 045101 (2007).
- (2007) Phys. Rev. B , vol.75 , pp. 045101
- Pemmaraju, C.D.¹ Archer, T.² Sánchez-Portal, D.³ Sanvito, S.⁴

14
- 82655179126
- PRBMDO 1098-0121 10.1103/PhysRevB.84.195127
- A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and V. Fiorentini, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195127 84, 195127 (2011).
- (2011) Phys. Rev. B , vol.84 , pp. 195127
- Filippetti, A.¹ Pemmaraju, C.D.² Sanvito, S.³ Delugas, P.⁴ Puggioni, D.⁵ Fiorentini, V.⁶

15
- 33751318708
- Renormalization of molecular electronic levels at metal-molecule interfaces
- DOI 10.1103/PhysRevLett.97.216405
- J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006). (Pubitemid 44808142)
- (2006) Physical Review Letters , vol.97 , Issue.21 , pp. 216405
- Neaton, J.B.¹ Hybertsen, M.S.² Louie, S.G.³

16
- 0001650613
- JPSOAW 0022-3719 10.1088/0022-3719/6/8/004
- J. C. Inkson, J. Phys. C: Solid State Phys. JPSOAW 0022-3719 10.1088/0022-3719/6/8/004 6, 1350 (1973).
- (1973) J. Phys. C: Solid State Phys. , vol.6 , pp. 1350
- Inkson, J.C.¹

17
- 25544479230
- PRBMDO 1098-0121 10.1103/PhysRevB.34.5390
- M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
- (1986) Phys. Rev. B , vol.34 , pp. 5390
- Hybertsen, M.S.¹ Louie, S.G.²

18
- 0036057017
- RMPHAT 0034-6861 10.1103/RevModPhys.74.601
- G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
- (2002) Rev. Mod. Phys. , vol.74 , pp. 601
- Onida, G.¹ Reining, L.² Rubio, A.³

19
- 79960626262
- PRLTAO 0031-9007 10.1103/PhysRevLett.106.187402
- J. M. Garcia-Lastra and K. S. Thygesen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.187402 106, 187402 (2011).
- (2011) Phys. Rev. Lett. , vol.106 , pp. 187402
- Garcia-Lastra, J.M.¹ Thygesen, K.S.²

20
- 77953593444
- PRBMDO 1098-0121 10.1103/PhysRevB.80.245427
- J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.245427 80, 245427 (2009).
- (2009) Phys. Rev. B , vol.80 , pp. 245427
- Garcia-Lastra, J.M.¹ Rostgaard, C.² Rubio, A.³ Thygesen, K.S.⁴

21
- 82655169587
- PRBMDO 1098-0121 10.1103/PhysRevB.84.201402
- I. Tamblyn, P. Darancet, S. Y. Quek, S. A. Bonev, and J. B. Neaton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.201402 84, 201402 (2011).
- (2011) Phys. Rev. B , vol.84 , pp. 201402
- Tamblyn, I.¹ Darancet, P.² Quek, S.Y.³ Bonev, S.A.⁴ Neaton, J.B.⁵

22
- 17544398490
- PRLTAO 0031-9007 10.1103/PhysRevLett.86.2110
- G.-M. Rignanese, X. Blase, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2110 86, 2110 (2001).
- (2001) Phys. Rev. Lett. , vol.86 , pp. 2110
- Rignanese, G.-M.¹ Blase, X.² Louie, S.G.³

23
- 84870014681
- PRBMDO 1098-0121 10.1103/PhysRevB.86.195121
- M. Strange and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.195121 86, 195121 (2012).
- (2012) Phys. Rev. B , vol.86 , pp. 195121
- Strange, M.¹ Thygesen, K.S.²

24
- 29744465650
- First-principles theoretical description of electronic transport including electron-electron correlation
- DOI 10.1103/PhysRevB.72.125114, 125114
- A. Ferretti, A. Calzolari, R. Di Felice, and F. Manghi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.125114 72, 125114 (2005). (Pubitemid 43028898)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.72 , Issue.12 , pp. 1-13
- Ferretti, A.¹ Calzolari, A.² Di Felice, R.³ Manghi, F.⁴

25
- 79958834111
- 1936-0851 10.1021/nn102604g
- S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, ACS Nano 1936-0851 10.1021/nn102604g 5, 551 (2011).
- (2011) ACS Nano , vol.5 , pp. 551
- Quek, S.Y.¹ Choi, H.J.² Louie, S.G.³ Neaton, J.B.⁴

26
- 79956310322
- NJOPFM 1367-2630 10.1088/1367-2630/13/5/053026
- V. M. García-Suárez and C. J. Lambert, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/13/5/053026 13, 053026 (2011).
- (2011) New J. Phys. , vol.13 , pp. 053026
- García-Suárez, V.M.¹ Lambert, C.J.²

27
- 36749039196
- Amine - Gold linked single-molecule circuits: Experiment and theory
- DOI 10.1021/nl072058i
- S. Y. Quek, L. Venkataraman, H. J. Choi, S. G. Louie, M. S. Hybertsen, and J. B. Neaton, Nano Lett. NALEFD 1530-6984 10.1021/nl072058i 7, 3477 (2007). (Pubitemid 350216048)
- (2007) Nano Letters , vol.7 , Issue.11 , pp. 3477-3482
- Quek, S.Y.¹ Venkataraman, L.² Choi, H.J.³ Louie, S.G.⁴ Hybertsen, M.S.⁵ Neaton, J.B.⁶

28
- 41149125112
- Influence of functional groups on charge transport in molecular junctions
- DOI 10.1063/1.2894544
- D. J. Mowbray, G. Jones, and K. S. Thygesen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2894544 128, 111103 (2008). (Pubitemid 351424285)
- (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 111103
- Mowbray, D.J.¹ Jones, G.² Thygesen, K.S.³

29
- 60749087021
- APAMFC 0947-8396 10.1007/s00339-008-5010-4
- E. Abad, J. Ortega, Y. J. Dappe, and F. Flores, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-008-5010-4 95, 119 (2008).
- (2008) Appl. Phys. A , vol.95 , pp. 119
- Abad, E.¹ Ortega, J.² Dappe, Y.J.³ Flores, F.⁴

30
- 50849093634
- PRBMDO 1098-0121 10.1103/PhysRevB.78.075441
- J. Gavnholt, T. Olsen, M. Engelund, and J. Schiøtz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.075441 78, 075441 (2008).
- (2008) Phys. Rev. B , vol.78 , pp. 075441
- Gavnholt, J.¹ Olsen, T.² Engelund, M.³ Schiøtz, J.⁴

31
- 48249148315
- PRLTAO 0031-9007 10.1103/PhysRevLett.101.026804
- J. D. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.026804 101, 026804 (2008).
- (2008) Phys. Rev. Lett. , vol.101 , pp. 026804
- Sau, J.D.¹ Neaton, J.B.² Choi, H.J.³ Louie, S.G.⁴ Cohen, M.L.⁵

32
- 4243072904
- PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
- P. H. Dederichs, S. Blugel, R. Zeller, and H. Akai, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512 53, 2512 (1984).
- (1984) Phys. Rev. Lett. , vol.53 , pp. 2512
- Dederichs, P.H.¹ Blugel, S.² Zeller, R.³ Akai, H.⁴

33
- 84855842287
- CHREAY 0009-2665 10.1021/cr200148b
- B. Kaduk, T. Kowalczyk, and T. Van Voorhis, Chem. Rev. CHREAY 0009-2665 10.1021/cr200148b 112, 321 (2012).
- (2012) Chem. Rev. , vol.112 , pp. 321
- Kaduk, B.¹ Kowalczyk, T.² Van Voorhis, T.³

34
- 27144553173
- Direct optimization method to study constrained systems within density-functional theory
- DOI 10.1103/PhysRevA.72.024502, 024502
- Q. Wu and T. Van Voorhis, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.024502 72, 024502 (2005). (Pubitemid 41493296)
- (2005) Physical Review A - Atomic, Molecular, and Optical Physics , vol.72 , Issue.2 , pp. 1-4
- Wu, Q.¹ Van Voorhis, T.²

35
- 33746912316
- Direct calculation of electron transfer parameters through constrained density functional theory
- DOI 10.1021/jp061848y
- Q. Wu and T. Van Voorhis, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp061848y 110, 9212 (2006). (Pubitemid 44187346)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.29 , pp. 9212-9218
- Wu, Q.¹ Van Voorhis, T.²

36
- 33750462749
- Extracting electron transfer coupling elements from constrained density functional theory
- DOI 10.1063/1.2360263
- Q. Wu and T. Van Voorhis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2360263 125, 164105 (2006). (Pubitemid 44658343)
- (2006) Journal of Chemical Physics , vol.125 , Issue.16 , pp. 164105
- Wu, Q.¹ Van Voorhis, T.²

37
- 78650141105
- 1932-7447 10.1021/jp106989t
- S. Yeganeh and T. Van Voorhis, J. Phys. Chem. C 1932-7447 10.1021/jp106989t 114, 20756 (2010).
- (2010) J. Phys. Chem. C , vol.114 , pp. 20756
- Yeganeh, S.¹ Van Voorhis, T.²

38
- 0037171091
- The SIESTA method for ab initio order-N materials simulation
- DOI 10.1088/0953-8984/14/11/302, PII S0953898402307379
- M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sanchez Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002). (Pubitemid 34288362)
- (2002) Journal of Physics Condensed Matter , vol.14 , Issue.11 , pp. 2745-2779
- Soler, J.M.¹ Artacho, E.² Gale, J.D.³ Garcia, A.⁴ Junquera, J.⁵ Ordejon, P.⁶ Sanchez-Portal, D.⁷

39
- 16444378435
- JCPSA6 0021-9606 10.1063/1.1747632
- P.-O. Löwdin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747632 18, 365 (1950).
- (1950) J. Chem. Phys. , vol.18 , pp. 365
- Löwdin, P.-O.¹

40
- 11644266970
- JCPSA6 0021-9606 10.1063/1.1740588
- R. S. Mülliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mülliken, R.S.¹

41
- 33645426115
- PRBMDO 1098-0121 10.1103/PhysRevB.43.1993
- N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
- (1991) Phys. Rev. B , vol.43 , pp. 1993
- Troullier, N.¹ Martins, J.L.²

42
- 0001671054
- PRBMDO 1098-0121 10.1103/PhysRevB.51.4014
- G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.4014 51, 4014 (1995).
- (1995) Phys. Rev. B , vol.51 , pp. 4014
- Makov, G.¹ Payne, M.C.²

43
- 0043064437
- PRBMDO 1098-0121 10.1103/PhysRevB.52.1536
- K. Kokko, P. T. Salo, R. Laihia, and K. Mansikka, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.1536 52, 1536 (1995).
- (1995) Phys. Rev. B , vol.52 , pp. 1536
- Kokko, K.¹ Salo, P.T.² Laihia, R.³ Mansikka, K.⁴

44
- 24844469003
- 1098-0121 10.1103/PhysRevB.3.1215
- N. D. Lang and W. Kohn, Phys. Rev. B 1098-0121 10.1103/PhysRevB.3.1215 3, 1215 (1971).
- (1971) Phys. Rev. B , vol.3 , pp. 1215
- Lang, N.D.¹ Kohn, W.²

45
- 36549100601
- JCPSA6 0021-9606 10.1063/1.452694
- L. A. Chewter, M. Sander, K. Muller-Dethlefs, and E. W. Schlag, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452694 86, 4736 (1987).
- (1987) J. Chem. Phys. , vol.86 , pp. 4736
- Chewter, L.A.¹ Sander, M.² Muller-Dethlefs, K.³ Schlag, E.W.⁴

46
- 0036025403
- Atomic and molecular electron affinities: Photoelectron experiments and theoretical computations
- DOI 10.1021/cr990044u
- J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer, S. Nandi, and G. B. Ellison, Chem. Rev. CHREAY 0009-2665 10.1021/cr990044u 102, 231 (2002). (Pubitemid 35377394)
- (2002) Chemical Reviews , vol.102 , Issue.1 , pp. 231-282
- Rienstra-Kiracofe, J.C.¹ Tschumper, G.S.² Schaefer III, H.F.³ Nandi, S.⁴ Ellison, G.B.⁵

47
- 0035134648
- JPCAFH 1089-5639 10.1021/jp003196y
- J. C. Rienstra-Kiracofe, C. J. Barden, S. T. Brown, and H. F. Schaefer, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp003196y 105, 524 (2001).
- (2001) J. Phys. Chem. A , vol.105 , pp. 524
- Rienstra-Kiracofe, J.C.¹ Barden, C.J.² Brown, S.T.³ Schaefer, H.F.⁴

48
- 84857744315
- PRBMDO 1098-0121 10.1103/PhysRevB.85.081101
- H.-V. Nguyen, T. A. Pham, D. Rocca, and G. Galli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.081101 85, 081101 (2012).
- (2012) Phys. Rev. B , vol.85 , pp. 081101
- Nguyen, H.-V.¹ Pham, T.A.² Rocca, D.³ Galli, G.⁴

49
- 80054888071
- PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404
- G. Samsonidze, M. Jain, J. Deslippe, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404 107, 186404 (2011).
- (2011) Phys. Rev. Lett. , vol.107 , pp. 186404
- Samsonidze, G.¹ Jain, M.² Deslippe, J.³ Cohen, M.L.⁴ Louie, S.G.⁵

50
- 0000200486
- 1098-0121 10.1103/PhysRevB.7.3541
- N. D. Lang and W. Kohn, Phys. Rev. B 1098-0121 10.1103/PhysRevB.7.3541 7, 3541 (1973).
- (1973) Phys. Rev. B , vol.7 , pp. 3541
- Lang, N.D.¹ Kohn, W.²

51
- 33746885316
- 1549-9618 10.1021/ct0503163
- Q. Wu and T. Van Voorhis, J. Chem. Theory Comput. 1549-9618 10.1021/ct0503163 2, 765 (2006).
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 765
- Wu, Q.¹ Van Voorhis, T.²

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