Tight-binding configuration interaction (TBCI): A noniterative approach to incorporating electrostatics into tight binding

Journal of Chemical Theory and Computation

Volumn 4, Issue 5, 2008, Pages 804-818

  Iron, Mark A ^a,c   Heyden, Andreas ^a,d   Staszewska, Grazyna ^a,b   Truhlar, Donald G ^a  

^a University of Minnesota

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^d The Department of Mechanical Engineering

Author keywords

[No Author keywords available]

Indexed keywords

EID: 58149214195     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700343t     Document Type: Article

References (125)

1. Slater, J. C.; Koster, G. F. Phys. Rev. 1954, 94, 1498-1524.
2. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397-1412.
3. Tight-Binding Approach to Computational Materials Science; Turchi, P. E. A., Gonis, A., Colombo, L., Eds.; MRS Symposium Proceedings 491, Materials Research Society: Warendale, PA, 1998.
4. Harris, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1985, 37, 1770-1779.
5. Foulkes, W. M. C.; Haydock, R. Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 39, 12520-12546.
6. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
7. Hartree, D. R. Proc. Cambridge Philos. Soc. 1928, 24, 111-132.
8. Slater, J. C. Phys. Rev. 1930, 35, 210-211.
9. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69-89.
10. Rein, R.; Fukuda, N.; Win, H.; Clarke, G. A. J. Chem. Phys. 1966, 45, 4743-4744.
11. Newns, D. M. Phys. Rev. 1969, 178, 1123-1135.
12. Hubbard, J. Proc. R. Soc. London, Ser. A 1963, 276, 238-257.
13. Grimley, T. B.; Pisani, C. J. Phys. C: Solid State Phys. 1974, 7, 2831-2848.
14. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenhein, T.; Suhai, S.; Seifert, G. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 7260-7268.
15. Frauenhein, T.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys. Status Solidi B 2000, 217, 41-62.
16. Micnas, R.; Ranninger, J.; Robaszkiewicz, S. Rev. Mod. Phys. 1990, 62, 113-171.
17. Strack, R.; Vollhardt, D. Phys. Rev. Lett. 1993, 70, 2637-2640.
18. Arrachea, L.; Aligia, A. A. Phys. Rev. Lett. 1994, 73, 2240-2243.
19. Pulay, P. Mol. Phys. 1969, 17, 197-204.
20. Fock, V. Z. Phys. 1930, 67, 126-148.
21. Hartree, D. R.; Hartree, W. Proc. R. Soc. London, Ser. A 1935, 150, 9-33.
22. Hartree, D. R.; Hartree, W. Proc. R. Soc. London, Ser. A 1936, 154, 588-607.
23. Hartree, D. R. Rep. Prog. Phys. 1948, 11, 113-143.
24. Hartree, D. R. The Calculation of Atomic Structures; John Wiley & Sons: New York, NY, 1957.
25. Slater, J. C. Phys. Rev. 1951, 81, 385-390.
26. Grimley, T. B. In Adsorption at Solid Surfaces; King, D. A., Woodruff, D. P., Eds.; Elsevier: Amsterdam, 1983; p 333.
27. Shavitt, I. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, NY, 1977; Vol. 4.
28. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
29. Adams, G. F.; Bent, G. D.; Bartlett, R. J.; Purvis, G. D. In Potential Energy Surfaces and Dynamics Calculations for Chemical Reactions and Molecular Energy Transfer; Truhlar, D. G., Ed.; Plenum Press: New York, NY, 1981; pp 133-167.
30. Head-Gordon, M. J. Phys. Chem. 1996, 100, 13213-13225.
31. Shaik, S.; Hiberty, P. C. Rev. Comput. Chem. 2004, 20, 1-100.
32. Truhlar, D. G. J. Comput. Chem. 2007, 28, 73-86.
33. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718-8733.
34. Brillouin, L. Actual. Sci. Ind. 1933, 71.
35. Brillouin, L. Actual. Sci. Ind. 1934, 159.
36. Nesbet, R. K. Proc. R. Soc. London, Ser. A 1955, 230, 312-321.
37. Levy, B.; Berthier, G. Int. J. Quantum Chem. 1968, 2, 307-319.
38. Simons, J.; Nichols, J. A. In Quantum Mechanics in Chemistry; Oxford University Press: New York, NY, 1997; p 442.
39. Staszewska, G.; Staszewski, P.; Schultz, N. E.; Truhlar, D. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 045423.
40. Valone, S. M.; Atlas, S. R. J. Chem. Phys. 2004, 120, 7262-7273.
41. Schultz, N. E.; Staszewska, G.; Staszewski, P.; Truhlar, D. G. J. Phys. Chem. B 2004, 108, 4850-4861.
42. Jasper, A. W.; Staszewski, P.; Staszewska, G.; Schultz, N. E.; Truhlar, D. G. J. Phys. Chem. B 2004, 108, 8996-9010.
43. Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 41-53.
44. Staszewska, G.; Staszewski, P.; Schultz, N. E.; Truhlar, D. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 039903(E).
45. Jasper, A. W.; Schultz, N. E.; Truhlar, D. G. J. Phys. Chem. B 2005, 109, 3915-3920.
46. Jasper, A. W.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 210-218.
47. Li, Z. H.; Jasper, A. W.; Truhlar, D. G. J. Am. Chem. Soc. 2007, 129, 14899-14910.
48. Li, Z. H.; Bhatt, D.; Schultz, N. E.; Siepmann, J. I.; Truhlar, D. G. J. Phys. Chem. C 2007, 111, 16227-16242.
49. Bhatt, D.; Schultz, N. E.; Jasper, A. W.; Siepmann, J. I.; Truhlar, D. G. J. Phys. Chem. B 2006, 110, 26135-26142.
50. Bhatt, D.; Jasper, A. W.; Schultz, N. E.; Siepmann, J. I.; Truhlar, D. G. J. Am. Chem. Soc. 2006, 128, 4224-4225.
51. Züttel, A.; Wenger, P.; Sudan, P.; Mauron, P.; Orimo, S.-i. Mater. Sci. Eng., B 2004, 108, 9-18.
52. Ramaswamy, A. L.; Kaste, P.; Trevino, S. F. J. Energ. Mater. 2004, 21, 1-24.
53. Ramaswamy, A. L.; Kaste, P. J. Energ. Mater. 2005, 23, 1-25.
54. Galfetti, L.; De Luca, L. T.; Severini, F.; Meda, L.; Marra, G.; Marchetti, M.; Regi, M.; Bellucci, S. J. Phys.: Condens. Matter 2006, 18, S1991-S2005.
55. Barnett, R. N.; Yannouleas, C.; Landman, U. Z. Phys. D: At., Mol. Clusters 1993, 26, 119-125.
56. Mulder, F. M.; Thiel, R. C.; de Jongh, L. J.; Gubbens, P. C. M. Nanostruct. Mater. 1996, 7, 269-292.
57. Kara, A.; Rahman, T. S. Phys. Rev. Lett. 1998, 81, 1453-1456.
58. Link, S.; El-Sayed, M. A. Int. Rev. Phys. Chem. 2000, 19, 409-453.
59. Voisin, C.; Del Fatti, N.; Christofilos, D.; Vallée, F. J. Phys. Chem. B 2001, 105, 2264-2280.
60. Metal Nanoparticles: Synthesis, Characterization, and Applications; Feldheim, D. L., Foss, C. A., Jr., Eds.; Marcel Dekker: New York, NY, 2002.
61. Nanopartilces: From Theory to Application; Schmid, G., Ed.; Wiley-VCH: Weinheim, Germany, 2004.
62. Mitev, P.; Papageorgiou, D. G.; Lekka, C. E.; Evangelakis, G. A. Surf. Sci. 2004, 566-568, 937-943.
63. Mazzone, A. M.; Morandi, V. Comput. Mater. Sci. 2007, 38, 830-837.
64. Sun, C. Q. Prog. Solid State Chem. 2007, 35, 1-159.
65. Jiang, Q.; Ao, Z. M.; Zheng, W. T. Chem. Phys. Lett. 2007, 439, 102-104.
66. Assfeld, X.; Almlöf, J. E.; Truhlar, D. G. Chem. Phys. Lett. 1995, 241, 438-444.
67. Pople, J. A.; Segal, G. A. J. Chem. Phys. 1965, 43, S136-S151.
68. Klopman, G.; Evans, R. C. In Semiempirical Methods of Electronic Structure Theory, Part A; Segal, G. A.; Plenum Press: New York, NY, 1977; pp 29-67.
69. Wang, Y.; Mak, C. H. Chem. Phys. Lett. 1995, 235, 37-46.
70. Wolfsberg, M.; Helmholz, L. J. Chem. Phys. 1952, 20, 837-843.
71. Mulliken, R. S. J. Chim. Phys. Phys. Chim. Biol. 1949, 46, 497-542.
72. Hoffmann, R. J. Chem. Phys. 1964, 40, 2047-2048.
73. Hoffmann, R. J. Chem. Phys. 1964, 40, 2474-2480.
74. Hoffmann, R. J. Chem. Phys. 1964, 40, 2480-2488.
75. Hoffmann, R. J. Chem. Phys. 1964, 40, 2745-2745.
76. Slater, J. C. Phys. Rev. 1930, 36, 57-64.
77. Jones, H. W. Int. J. Quantum Chem. 1981, 19, 567-574.
78. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686-2689.
79. Jones, H. W. Int. J. Quantum Chem. 1980, 18, 709-713.
80. Mulliken, R. S. J. Chem. Phys. 1935, 3, 564-573.
81. Coulson, C. A.; Longuet-Higgins, H. C. Proc. R. Soc. London, Ser. A 1947, 191, 39-60.
82. Maslen, V. W.; Coulson, C. A. J. Chem. Soc. 1957, 4041-4049.
83. Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 52, R5467-R5470.
84. Leung, K.; Rempe, S. B.; Schultz, P. A.; Sproviero, E. M.; Batista, V. S.; Chandross, M. E.; Medorth, C. J. J. Am. Chem. Soc. 2006, 128, 3659-3668.
85. Pariser, R.; Parr, R. G. J. Chem. Phys. 1953, 21, 767-776.
86. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127-6129.
87. Cramer, C. J.; Truhlar, D. G. Rev. Comput. Chem. 1995, 6, 1-72.
88. Ohno, K. Theor. Chim. Acta 1964, 2, 219-227.
89. Klopman, G. J. Am. Chem. Soc. 1964, 86, 4550-4557.
90. Tucker, S. C.; Truhlar, D. G. Chem. Phys. Lett. 1989, 157, 164-170.
91. Hellman, J. Einführung in die Quantenchemie; Deuticke & Co.: Leipzig, 1937.
92. Feynman, R. P. Phys. Rev. 1939, 56, 340-343.
93. Liu, T. A Tight Binding Model for the Energetics of Hydrocarbon Fragments on Metal Surfaces. Ph.D. Thesis, University of Minnesota, Minneapolis, MN, May 2000.
94. Liu, T.; Truhlar, D. G. Unpublished results.
95. Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057-1068.
96. Dykstra, C. E.; Jasien, P. G. Chem. Phys. Lett. 1984, 109, 388-393.
97. Morse, P. M. Phys. Rev. 1929, 34, 57-64.
98. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294-301.
99. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
100. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648.
101. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170.
102. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
103. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
104. Fast, P. L.; Sánchez, M. L.; Truhlar, D. G. Chem. Phys. Lett. 1999, 306, 407-410.
105. Tratz, C. M.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999, 2, 70-79.
106. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910-1918.
107. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
108. Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244-9253.
109. Boese, A. D.; Oren, M.; Atasoylu, O.; Martin, J. M. L.; Kállay, M.; Gauss, J. J. Chem. Phys. 2004, 120, 4129-4141.
110. Martin, J. M. L. THEOCHEM 2006, 771, 19-26.
111. Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843-1856.
112. Martin, J. M. L.; Parthiban, S. In Quantum Mechanical Prediction of Thermochemical Data; Cioslowski, J., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001; pp 31-65.
113. Carroll, D. L. In Developments in Theoretical and Applied Mechanics; Wilson, H., Batara, R., Bert, C., Davis, A., Schapery, R., Stewart, D., Swinson, F., Eds.; School of Engineering, The University of Alabama: Tuscaloosa, AL, 1996; Vol XVII, p 411.
114. Carroll, D. L. GA-version 1.7a: FORTRAN Genetic Algorith, Driver; CU Aerospace: Urbana, IL, 2001. See: http://cuaerosopace.com/carroll/ga.html (accessed Mar 2008).
115. Message Passing Interface Forum. MPI: A message-passing interface standard. Computer Science Department Technical Report CS-93-214; University of Tennessee, Knoxville, TN, November 1993.
116. Gropp, W.; Lusk, E.; Skjellum, A. Using MPI: Portable Parallel Programming with the Message-Passing Interface, 2nd ed.; MIT Press: Cambridge, MA, 1999.
117. CRC Handbook of Chemistry and Physics, 78th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1997.
118. Moore, C. E. Atomic Energy Levels as Derived from the Analyses of Optical Spectra, Circular of the National Bureau of Standards 467; U.S. Department of Commerce: Washington, DC, 1949; Vol. 1.
119. Behm, J. M.; Blume, T.; Morse, M. D. J. Chem. Phys. 1994, 101, 5454-5463.
120. Werner, H. J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schutz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, version 2006.2, a package of ab initio programs. See: http://www.molpro.net (accessed Mar 2008).
121. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Vom, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
122. Straatsma, T. P.; Apra, E.; Windus, T. L.; Dupuis, M.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Smith, D. M. A.; Hackler, M. T.; Pollack, L.; Harrison, R. J.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Valiev, M.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, version 4.5; Pacific Northwest National Laboratory: Richland, WA, 2003.
123. Duchovic, R. J.; Volobuev, Y. L.; Lynch, G. C.; Jasper, A. W.; Truhlar, D. G.; Allison, T. C.; Wagner, A. F.; Garrett, B. C.; Espinosa-García, J.; Corchado, J. C. POTLIB-online. http://comp.chem.umn.edu/potlib (accessed Mar 2008).
124. Staszewska, G.; Liu, T.; Truhlar, D. G. TB, version 2.0; University of Minnesota: Minneapolis, MN, 2003.
125. Iron, M. A.; Staszewska, G.; Liu, T.; Jasper, A. W.; Truhlar, D. G. TBPAC 2007; University of Minnesota: Minneapolis, MN, 2007.