Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Published in:
Numerical Modeling of Certain Electrochemical Processes Read chapter Read first chapter

2009 | OriginalPaper | Chapter

8. Density-Functional Theory in External Electric and Magnetic Fields

Authors : Ednilsom Orestes, Henrique J. P. Freire, Klaus Capelle

Published in: Modern Aspects of Electrochemistry No. 44

Publisher: Springer New York

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

Density-functional theory (DFT) is one of the most widely used quantum mechanical approaches for calculating the structure and properties of matter on an atomic scale. It is nowadays routinely applied for calculating physical and chemical properties of molecules that are too large to be treatable by wave-function-based methods. The problem of determining the many-body wave function of a real system rapidly becomes prohibitively complex (1). Methods such as configuration interaction (CI) expansions, coupled cluster (CC) techniques or Møller–Plesset (MP) perturbation theory thus become harder and harder to apply. Computational complexity here is related to questions such as how many atoms there are in the molecule, how many electrons each atom contributes, how many basis functions are required to adequately describe these electrons, how many competing minima there are in the potential-energy surface determining the molecular geometry, and whether any additional external fields are present. The description of the many-body wave function in CI, CC and MP techniques depends sensitively on these questions, and becomes very difficult for systems with more than a few electrons.

Dont have a licence yet? Then find out more about our products and how to get one now:

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!

inform now

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!

inform now

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!

inform now
previous chapter Topics in the Mathematical Modeling of Localized Corrosion
next chapter Acoustic Microscopy Applied to NanoStructured Thin Film Systems
Literature
1.
2.
M. T. M. Koper, in Modern aspects of electrochemistry, edited by C. G. Vayenas, B. E. Conway, and R. E. White, vol. 36, chap. 2 (Kluwer/Plenum, New York, 2003).
3.
G. Maroulis, ed., Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability (Imperial College Press, London, 2006).
4.
W. Schmickler, Annu. Rep. Prog. Chem., Sect. C 95, 117 (1999).
5.
6.
Z. Shia, J. Zhanga, Z.-S. Liua, H. Wanga, and D. P. Wilkinson, Electrochim. Acta 51, 1905 (2006).
7.
R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
8.
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
9.
W. Koch and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory (Wiley, New York, 2001).
10.
R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
11.
J. M. Seminario, ed., Recent Developments and Applications of Modern DFT (Elsevier, Amsterdam, 1996).
12.
R. F. Nalewajski, ed., Density functional theory I–IV, Topics in Current Chemistry, vols. 180–183 (Springer, Berlin, 1996).
13.
V. I. Anisimov, ed., Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation (Gordon & Breach, Amsterdam, 1999).
14.
N. H. March, Electron Density Theory of Atoms and Molecules (Academic, London, 1992).
15.
B. B. Laird, R. B. Ross, and T. Ziegler, eds., Chemical Applications of Density Functional Theory (American Chemical Society, Washington, 1996).
16.
D. P. Chong, ed., Recent Advances in Density Functional Methods (World Scientific, Singapore, 1995).
17.
D. Joulbert, ed., Density functionals: theory and applications, Lecture Notes in Physics, vol. 500 (Springer, Berlin, 1998).
18.
C. Fiolhais, F. Nogueira, and M. Marques, eds., A primer in density functional theory, Lecture Notes in Physics, vol. 620 (Springer, Berlin, 2003).
19.
J. F. Dobson, G. Vignale, and M. P. Das, eds., Density Functional Theory: Recent Progress and New Directions (Plenum, New York, 1998).
20.
H. Eschrig, The Fundamentals of Density Functional Theory (Teubner, Leipzig, 1996).
21.
E. K. U. Gross and R. M. Dreizler, eds., Density Functional Theory (Plenum, New York, 1995).
22.
N. Argaman and G. Makov, Am. J. Phys. 68, 69 (2000).
23.
K. Capelle, Braz. J. Phys. 36, 1318 (2006), also available from arXiv:cond-mat/0211443.
24.
T. Kreibich and E. K. U. Gross, Phys. Rev. Lett. 86, 2984 (2001).
25.
A. K. Rajagopal and J. Callaway, Phys. Rev. B 7, 1912 (1973).
26.
A. H. MacDonald and S. H. Vosko, J. Phys. C 12, 2977 (1979).
27.
P. Strange, Relativistic Quantum Mechanics with Applications in Condensed Matter and Atomic Physics (Cambridge University Press, Cambridge, 1998).
28.
J. A. Pople, Rev. Mod. Phys. 71, 1267 (1999).
29.
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
30.
E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
31.
32.
E. H. Lieb, in Density functional methods in physics, edited by R. M. Dreizler and J. da Providencia (Plenum, New York, 1985).
33.
E. Schrödinger, Ann. Phys. 79, 361, 489, 734 (1926); 80, 437 (1926); 81, 109 (1926).
34.
K. Capelle, C. A. Ullrich, and G. Vignale, Phys. Rev. A 76, 012508 (2007).
35.
H. Eschrig and W. E. Pickett, Solid State Commun. 118, 123 (2001).
36.
K. Capelle and G. Vignale, Phys. Rev. Lett. 86, 5546 (2001).
37.
K. Capelle and G. Vignale, Phys. Rev. B 65, 113106 (2002).
38.
O. Gritsenko and E. J. Baerends, J. Chem. Phys. 120, 8364 (2004).
39.
N. Argaman and G. Makov, Phys. Rev. B 66, 052413 (2002).
40.
N. Gidopolous, in The fundamentals of density matrix and density functional theory in atoms, molecules and solids, edited by N. Gidopoulos and S. Wilson (Kluwer, Boston, 2003), Progress in Theoretical Chemistry and Physics.
41.
W. Kohn, A. Savin, and C. A. Ullrich, Int. J. Quantum Chem. 100, 20 (2004).
42.
C. A. Ullrich, Phys. Rev. B 72, 073102 (2005).
43.
44.
N. I. Gidopoulos, Phys. Rev. B 75, 134408 (2007).
45.
W. E. Pickett and H. Eschrig, J. Phys. Condens. Matter 19, 315203 (2007).
46.
T. L. Gilbert, Phys. Rev. B 12, 2111 (1975).
47.
J. E. Harriman, Phys. Rev. A 24, 680 (1981).
48.
J. T. Chayes, L. Chayes, and M. B. Ruskai, J. Stat. Phys. 38, 497 (1985).
49.
C. A. Ullrich and W. Kohn, Phys. Rev. Lett. 89, 156401 (2002); 87, 093001 (2001).
50.
P. E. Lammert, J. Chem. Phys. 125, 074114 (2006).
51.
A. P. Favaro, J. V. B. Ferreira, and K. Capelle, Phys. Rev. B 73, 045133 (2006).
52.
N. H. March, Self-consistent Fields in Atoms (Pergamon, Oxford, 1975).
53.
L. W. Wang and M. P. Teter, Phys. Rev. B 45, 13196 (1992).
54.
M. Foley and P. A. Madden, Phys. Rev. B 53, 10589 (1996).
55.
B. J. Zhou, V. L. Ligneres, and E. A. Carter, J. Chem. Phys. 122, 044103 (2005).
56.
E. K. U. Gross, E. Runge, and O. Heinonen, Many Particle Theory (Adam Hilger, Bristol, 1991).
57.
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
58.
E. K. U. Gross, M. Petersilka, and T. Grabo, in Chemical applications of density-functional theory, edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, 1996a), ACS Symposium Series.
59.
M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
60.
E. H. Lieb and S. Oxford, Int. J. Quantum Chem. 19, 427 (1981).
61.
G. K.-L. Chan and N. C. Handy, Phys. Rev. A 59, 3075 (1999).
62.
M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009).
63.
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
64.
S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
65.
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
66.
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396(E) (1997).
67.
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
68.
J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
69.
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999).
70.
71.
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
72.
Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
73.
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 124108 (2007).
74.
L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983).
75.
J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
76.
J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).
77.
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
78.
W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
79.
C. O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
80.
M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
81.
J. Chen, J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 54, 3939 (1996).
82.
M. Lüders, A. Ernst, W. M. Temmerman, Z. Szotek, and P. J. Durham, J. Phys. Condens. Matter 13, 8587 (2001).
83.
J. Muskat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001).
84.
A. Savin, C. J. Umrigar, and X. Gonze, Chem. Phys. Lett. 288, 391 (1998).
85.
O. Gunnarsson and B. Lundqvist, Phys. Rev. B 13, 4274 (1976).
86.
U. von Barth, Phys. Rev. A 20, 1693 (1979).
87.
A. Görling, Phys. Rev. Lett. 85, 4229 (2000).
88.
J. P. Perdew and M. Levy, Phys. Rev. B 31, 6264 (1985).
89.
H. J. P. Freire and J. C. Egues, Phys. Rev. Lett. 99, 026801 (2007).
90.
A. Görling, Phys. Rev. A 54, 3912 (1996); 59, 3359 (1999).
91.
M. Levy and A. Nagy, Phys. Rev. Lett. 83, 4361 (1999).
92.
P. Samal and M. K. Harbola, J. Phys. B 39, 4065 (2006).
93.
A. K. Theophilou, J. Phys. C 12, 5419 (1979).
94.
E. K. U. Gross, L. N. Oliveira, and W. Kohn, Phys. Rev. A 37, 2805 (1988); 37, 2809 (1988); 37, 2821 (1988).
95.
Á. Nagy, Phys. Rev. A 49, 3074 (1994); 42, 4388 (1990).
96.
N. I. Gidopoulos, P. G. Papaconstantinou, and E. K. U. Gross, Phys. Rev. Lett. 88, 033003 (2002).
97.
R. van Leeuwen, Phys. Rev. Lett. 82, 3863 (1999).
98.
E. K. U. Gross, J. F. Dobson, and M. Petersilka in Ref. [(12)]; K. Burke and E. K. U. Gross in Ref. [(17)]
99.
M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996). See also T. Grabo, M. Petersilka, and E. K. U. Gross, J. Mol. Struct. (Theochem) 501, 353 (2000).
100.
M. E. Casida, in Ref. [(16)]; J. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
101.
S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
102.
R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
103.
G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
104.
W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Solid State Phys. 54, 1 (1999).
105.
F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998).
106.
A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990); 72, 1248 (1994).
107.
Z. Szotek, W. M. Temmermann, and H. Winter, Phys. Rev. Lett. 72, 1244 (1994).
108.
P. Strange, A. Svane, W. M. Temmermann, Z. Szotek, and H. Winter, Nature 399, 756 (1999).
109.
U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
110.
D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
111.
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
112.
C. Filippi, C. J. Umrigar, and M. Taut, J. Chem. Phys. 100, 1290 (1994).
113.
P. Ziesche, S. Kurth, and J. P. Perdew, Comp. Mat. Sci. 11, 122 (1998).
114.
P. J. Stephens, F. Devlin, C. Chabalowski, and M. Frisch, J. Phys. Chem 98, 11623 (1994).
115.
A. D. Becke, J. Chem. Phys. 107, 8554 (1997). See also A. D. Becke, J. Comp. Chem. 20, 63 (1999).
116.
D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998).
117.
T. van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
118.
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 120, 6898 (2004); Phys. Rev. B 69, 075102 (2004).
119.
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003).
120.
A. D. Becke, J. Chem. Phys. 104, 1040 (1996).
121.
J. Tao and J. P. Perdew, J. Chem. Phys. 122, 114102 (2005).
122.
Y.-H. Kim, I.-H. Lee, S. Nagaraja, J.-P. Leburton, R. Q. Hood, and R. M. Martin, Phys. Rev. B 61, 5202 (2000).
123.
S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999).
124.
C. Adamo, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 112, 2643 (2000).
125.
O. A. Vydrow and G. E. Scuseria, J. Chem. Phys. 121, 8187 (2004).
126.
J. Gräfenstein, E. Kraka, and D. Cremer, J. Chem. Phys. 120, 524 (2004).
127.
S. Patchkovskii and T. Ziegler, J. Chem. Phys. 116, 7806 (2002).
128.
S. Goedecker and C. J. Umrigar, Phys. Rev. A 55, 1765 (1997).
129.
B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994).
130.
G. I. Csonka and B. G. Johnson, Theor. Chem. Acc. 99, 158 (1998).
131.
U. Lundin and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001).
132.
C. Legrand, E. Suraud, and P.-G. Reinhard, J. Phys. B 35, 1115 (2002).
133.
J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992); 46, 5453 (1992); 47, 165 (1993).
134.
E. Engel and S. H. Vosko, Phys. Rev. A 47, 2800 (1993).
135.
T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Ref. [(13)]
136.
T. Grabo and E. K. U. Gross, Int. J. Quantum Chem. 64, 95 (1997); Chem. Phys. Lett. 240, 141 (1995).
137.
T. Kotani, Phys. Rev. Lett. 74, 2989 (1995).
138.
M. Stadele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. 79, 2089 (1997); M. Stadele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10031 (1999); Y.-H. Kim, M. Stadele, and R. M. Martin, Phys. Rev. A 60, 3633 (1999).
139.
S. Kümmel and J. P. Perdew, Phys. Rev. B 68, 035103 (2003).
140.
W. Yang and Q. Qu, Phys. Rev. Lett. 89, 143002 (2002).
141.
V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 125, 081104 (2006).
142.
A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
143.
M. Cafiero and C. Gonzalez, Phys. Rev. A 71, 042505 (2005).
144.
M. P. Lima, L. S. Pedroza, A. J. R. da Silva, A. Fazzio, D. Vieira, H. J. P. Freire, and K. Capelle, J. Chem. Phys. 126, 144107 (2007).
145.
O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 20, 3136 (1979).
146.
A. Cancio, M. Y. Chou, and R. O. Hood, Phys. Rev. B 64, 115112 (2002).
147.
P. García-González, Phys. Rev. B 62, 2321 (2000).
148.
N. Rösch and S. B. Trickey, J. Chem. Phys. 106, 8940 (1997).
149.
150.
151.
C. Pouchana, D. Y. Zhang, and D. Begue, in Ref. [(3)]
152.
D. C. Patton and M. R. Pederson, Phys. Rev. A 56, 2495 (1997).
153.
W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 80, 4153 (1998).
154.
M. Lein, J. F. Dobson, and E. K. U. Gross, J. Comp. Chem. 20, 12 (1999).
155.
J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. 76, 1780 (1996).
156.
Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996).
157.
E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005).
158.
A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005).
159.
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007).
160.
M. J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
161.
J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1996).
162.
F. D. Giacomo, F. A. Gianturco, F. Raganelli, and F. Schneider, J. Chem. Phys. 101, 3952 (1994).
163.
J. M. L. Martin, Spectrochim. Acta A 57, 875 (2001).
164.
E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density functional theory I–IV, edited by R. F. Nalewajski, Topics in Current Chemistry, vols. 180–183 (Springer, Berlin, 1996).
165.
K. Burke and E. K. U. Gross, in Density functionals: theory and applications, edited by D. Joulbert, Lecture Notes in Physics, vol. 500 (Springer, Berlin, 1998).
166.
M. A. L. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E. K. U. Gross, eds., Time-dependent density functional theory, Lecture Notes in Physics, vol. 706 (Springer, Berlin, 2006).
167.
G. L. Oliver and J. P. Perdew, Phys. Rev. A 20, 397 (1979).
168.
K. Capelle and V. L. Libero, Int. J. Quantum Chem. 105, 679 (2005).
169.
L. M. Sandratskii, Adv. Phys. 47, 91 (1998).
170.
L. Nordström and D. Singh, Phys. Rev. Lett. 76, 4420 (1996).
171.
K. Capelle and L. N. Oliveira, Phys. Rev. B 61, 15228 (2000).
172.
E. Engel, T. Auth, and R. M. Dreizler, Phys. Rev. B 64, 235126 (2001).
173.
A. Trellakis, Phys. Rev. Lett. 91, 056405 (2003).
174.
W. Cai and G. Galli, Phys. Rev. Lett. 92, 186402 (2004).
175.
R. M. Dickson and T. Ziegler, J. Phys. Chem. 100, 5286 (1996).
176.
G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99, 606 (1995).
177.
G. Magyarfalvi and P. Pulay, J. Chem. Phys. 119, 1350 (2003).
178.
S. N. Maximoff and G. E. Scuseria, Chem. Phys. Lett. 390, 408 (2004).
179.
V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 204, 80 (1993).
180.
P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978).
181.
O. Eriksson and J. Wills, in The augmented spherical wave method: a comprehensive treatment, edited by H. Dreyssé, Lecture Notes in Physics, vol. 535, pp. 247–285 (Springer, Berlin/Heidelberg, 1999).
182.
M. Eisenbach, B. L. Györffy, G. M. Stocks, and B. Újfalussy, Phys. Rev. B 65, 144424 (2002).
183.
H. Ebert, Rep. Prog. Phys. 59, 1665 (1996).
184.
K. Capelle, E. K. U. Gross, and B. L. Györffy, Phys. Rev. Lett. 78, 3753 (1997).
185.
G. Vignale and M. Rasolt, Phys. Rev. B 37, 10685 (1988).
186.
M. Rasolt and F. Perrot, Phys. Rev. Lett. 69, 2563 (1992).
187.
G. Vignale and M. Rasolt, Phys. Rev. Lett. 59, 2360 (1987).
188.
E. Orestes, T. Marcasso, and K. Capelle, Phys. Rev. A 68, 022105 (2003).
189.
E. Orestes, A. B. F. da Silva, and K. Capelle, Int. J. Quantum Chem. 103, 516 (2005).
190.
J. Tao and J. P. Perdew, Phys. Rev. Lett. 95, 196403 (2005).
191.
M. Ferconi and G. Vignale, Phys. Rev. B 50, 14722 (1994).
192.
O. Steffens, U. Rössler, and M. Suhrke, Europhys. Lett. 42, 529 (1998).
193.
M. Pi, M. Barranco, A. Emperador, E. Lipparini, and L. Serra, Phys. Rev. B 57, 14783 (1998).
194.
S. M. Colwell and N. C. Handy, Chem. Phys. Lett. 217, 271 (1994).
195.
A. M. Lee, S. M. Colwell, and N. C. Handy, Chem. Phys. Lett. 229, 225 (1994).
196.
H. Ebert, M. Battocletti, and E. K. U. Gross, Europhys. Lett. 40, 545 (1997).
197.
198.
S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst, and E. K. U. Gross, Phys. Rev. B 76, 100401 (2007).
199.
C. J. Grayce and R. A. Harris, Phys. Rev. A 50, 3089 (1994).
200.
F. R. Salsbury, Jr and R. A. Harris, J. Chem. Phys. 108, 6102 (1998).
201.
202.
R. W. Danz and M. L. Glasser, Phys. Rev. B 4, 94 (1971).
203.
P. Skudlarski and G. Vignale, Phys. Rev. B 48, 8547 (1993).
204.
Y. Takada and H. Goto, J. Phys. Condens. Matter 10, 11315 (1998).
205.
G. Vignale, M. Rasolt, and D. J. W. Geldart, Phys. Rev. B 37, 2502 (1988).
206.
G. Vignale, C. A. Ullrich, and S. Conti, Phys. Rev. Lett. 79, 4878 (1997).
207.
208.
209.
R. W. Nunes and D. Vanderbilt, Phys. Rev. Lett. 73, 712 (1994).
210.
X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
211.
P. Umari and A. Pasquarello, Int. J. Quantum Chem. 101, 666 (2005).
212.
D. Vanderbilt, Phys. Rev. Lett. 79, 3966 (1997).
213.
R. Resta, Phys. Rev. Lett. 77, 2265 (1996).
214.
X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 78, 294 (1997).
215.
R. M. Martin and G. Ortiz, Phys. Rev. B 56, 1124 (1997).
216.
F. Kootstra, P. L. de Boeij, and J. G. Snijders, J. Chem. Phys. 112, 6517 (2000).
217.
G. F. Bertsch, J.-I. Iwata, A. Rubio, and K. Yabana, Phys. Rev. B 62, 7998 (2000).
218.
M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, J. Chem. Phys. 118, 1044 (2003).
219.
D. Xiao, J. Shi, and Q. Niu, Phys. Rev. Lett. 95, 137204 (2005).
220.
J. Shi, G. Vignale, D. Xiao, and Q. Niu, Phys. Rev. Lett. 99, 197202 (2007).
221.
T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta, Phys. Rev. Lett. 95, 137205 (2005).
222.
D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta, Phys. Rev. B 74, 024408 (2006).
223.
A. M. Lee, N. C. Handy, and S. M. Colwell, J. Chem. Phys. 103, 10095 (1995).
224.
O. Gunnarsson and K. Schönhammer, Phys. Rev. Lett. 56, 1968 (1986).
225.
N. A. Lima, M. F. Silva, L. N. Oliveira, and K. Capelle, Phys. Rev. Lett. 90, 146402 (2003). N. A. Lima, L. N. Oliveira, and K. Capelle, Europhys. Lett. 60, 601 (2002). M. F. Silva, N. A. Lima, A. L. Malvezzi, and K. Capelle, Phys. Rev. B 71, 125130 (2005).
226.
R. J. Magyar and K. Burke, Phys. Rev. A 70, 032508 (2004).
227.
V. L. Líbero and K. Capelle, Phys. Rev. B 68, 024423 (2003). P. E. G. Assis, V. L. Libero, and K. Capelle, Phys. Rev. B 71, 052402 (2005). See also Ref. [(168)]
228.
V. L. Libero and K. Capelle, cond-mat/0506206.
229.
H. Chermette, J. Comp. Chem. 20, 129 (1999).
230.
F. D. Proft and P. Geerlings, Chem. Rev. 101, 1451 (2001).
231.
Veillard and Clementi, J. Chem. Phys. 49, 2415 (1968).
232.
E. Orestes, A. B. F. da Silva, and K. Capelle, Physical Chemistry – Chemical Physics, accepted (2009). Available in electronic form as arXiv:0712.1586.
Metadata
Title
Density-Functional Theory in External Electric and Magnetic Fields
Authors
Ednilsom Orestes
Henrique J. P. Freire
Klaus Capelle
Copyright Year
2009
Publisher
Springer New York
Book
Modern Aspects of Electrochemistry No. 44

Print ISBN: 978-0-387-49584-2

Electronic ISBN: 978-0-387-49586-6

Copyright Year: 2009

DOI
https://doi.org/10.1007/978-0-387-49586-6_8

Premium Partner

    Image Credits