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2014 | OriginalPaper | Chapter

Optical Response of Extended Systems Using Time-Dependent Density Functional Theory

Authors : S. Sharma, J. K. Dewhurst, E. K. U. Gross

Published in: First Principles Approaches to Spectroscopic Properties of Complex Materials

Publisher: Springer Berlin Heidelberg

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Abstract

In this chapter, time-dependent density functional theory is introduced and an outline of the Runge–Gross theorem is presented. An equation for linear response within time-dependent density functional theory is derived. A key ingredient of this equation is the exchange-correlation kernel for which several modern-day approximation exist. These approximations are investigatead for their ability to capture the excitonic physics in absorption and electron loss spectra. To this end, results for medium (Si and diamond) to large (LiF and Ar) band-gap insulators are presented, which exhibit excitonic physics to varying degrees.

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Hohenberg P, Kohn W (1964) Phys Rev 136:B864CrossRef

Kohn W, Sham LJ (1965) Phys Rev 140:A1133CrossRef

Jones RO, Gunnarsson O (1989) Rev Mod Phys 61:689CrossRef

Perdew JP, Zunger A (1981) Phys Rev B 23:5048CrossRef

Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865CrossRef

Perdew JP, Burke K, Ernzerhof M (1997) Phys Rev Lett 78:1396(E)CrossRef

Perdew JP, Burke K (1996) Int J Quantum Chem 57:309CrossRef

Kotliar G, Savrasov SY, Haule K, Oudovenko VS, Parcollet O, Marianetti CA (2006) Rev Mod Phys 78:865CrossRef

Sim F, St-Amand A, Papai I, Salahub DR (1992) J Am Chem Soc 114:4391CrossRef

10.

Godby RW, Schlüter M, Sham LJ (1987) Phys Rev B 36:6497CrossRef

11.

Hedin L (1965) Phys Rev 139:A796CrossRef

12.

Salpeter EE, Bethe HA (1951) Phys Rev 84:1232CrossRef

13.

Runge E, Gross EKU (1984) Phys Rev Lett 52:997CrossRef

14.

Zangwill A, Soven P (1980) Phys Rev Lett 45:204CrossRef

15.

Gross EKU, Kohn W (1985) Phys Rev Lett 55:2850CrossRef

16.

Gross EKU, Kohn W (1986) Phys Rev Lett 57:923CrossRef

17.

van Leeuwen R (2001) Int J Mod Phys B 15:1969CrossRef

18.

Gross EKU, Kohn W (1990) Adv Quant Chem 21:255CrossRef

19.

Kohn W (1999) Rev Mod Phys 71:1253CrossRef

20.

Ankudinov AL, Nesvizhskii AI, Rehr JJ (2003) Phys Rev B 67:115120CrossRef

21.

Kootstra F, de Boeji PL, Leeuwen R, Snijders JG (2002) Reviews in modern quantum chemistry: a celebration of the contributions of Robert Parr. World Scientific, Singapore, pp 1155–1185

22.

Gross EKU, Burke K (2006) Lecture notes in physics. Springer, Heidelberg, pp 1–12

23.

Petersilka M, Gossmann UJ, Gross EKU (1996) Phys Rev Lett 76:1212CrossRef

24.

Bertsch GF, Iwata JI, Rubio A, Yabana K (2000) Phys Rev B 62:7998CrossRef

25.

Castro A, Marques MAL, Alonso JA, Rubio A (2004) J Comp Theoret Nanoscience 1:231CrossRef

26.

Yabana K, Sugiyama T, Shinohara Y, Otobe T, Bertsch GF (2012) Phys Rev B 84:045134CrossRef

27.

van Leeuwen R (1999) Phys Rev Lett 82:3863CrossRef

28.

Ehrenreich H, Cohen M (1959) Phys Rev 115:786CrossRef

29.

Adler SL (1962) Phys Rev 126:413CrossRef

30.

Wiser N (1963) Phys Rev 129:62CrossRef

31.

Del Sole R, Fiorino E (1984) Phys Rev B 29:4631CrossRef

32.

Maddocks NE, Godby RW, Needs RJ (1994) Europhys Lett 27:681CrossRef

33.

Gurtubay IG, Ku W, Pitarke JM, Eguiluz AG, Larson BC, Tischler J, Zschack P (2005) Phys Rev B 72:125117CrossRef

34.

Weissker HC, Serrano J, Huotari S, Bruneval F, Sottile F, Monaco G, Krisch M, Olevano V, Reining L (2006) Phys Rev Lett 96:237602CrossRef

35.

Marini A, Sole RD, Rubio A (2003) Phys Rev Lett 91:256402CrossRef

36.

Sharma S, Drewhurst JK, Sanna A, Rubio A, Gross EKU (2012) New J Phys 14:053052CrossRef

37.

Singh DJ (1994) Planewaves pseudopotentials and the LAPW method. Kluwer Academic, BostonCrossRef

38.

Dewhurst JK, Sharma S et al (2004) http://elk.sourceforge.net

39.

Roessler D, Walker W (1967) J Opt Soc Am 57:835CrossRef

40.

Sonntag B (1976) In: Klein ML, Venables JA (eds) Rare gas solids, vol II. Academic, London, pp 10211117

41.

Lautenschlager P, Garriga M, Vina L, Cardona M (1987) Phys Rev B 36:4821CrossRef

42.

Aspnes DE, Studna AA (1983) Phys Rev B 27:985CrossRef

43.

Edwards D, Philipp H (1985) In: Palik ED (ed) Handbook of optical constants of solids. Academic, Orlando

44.

Albrecht S, Reining L, Del Sole R, Onida G (1998) Phys Rev Lett 80:4510CrossRef

45.

Benedict LX, Shirley EL, Bohn RB (1998) Phys Rev Lett 80:4514CrossRef

46.

Rohlfing M, Louie SG (1998) Phys Rev Lett 81:2312CrossRef

47.

Rohlfing M, Louie SG (2000) Phys Rev B 62:4927CrossRef

48.

Benedict LX, Shirley EL, Bohn RB (1998) Phys Rev B 57:R9385CrossRef

49.

Gonze X, Ghosez P, Godby RW (1995) Phys Rev Lett 74:4035CrossRef

50.

Reining L, Olevano V, Rubio A, Onida G (2002) Phys Rev Lett 88:066404CrossRef

51.

Botti S, Sottile F, Vast N, Olevano V, Weissker H-C, Reining L, Onida G, Rubio A, Sole RD, Godby RW (2004) Phys Rev B 69:155112CrossRef

52.

Del Sole R, Adragna G, Olevano V, Reining L (2003) Phys Rev B 67:045207CrossRef

53.

Sharma S, Drewhurst JK, Sanna A, Gross EKU (2011) Phys Rev Lett 107:186401CrossRef

54.

Petersilka M, Gross EKU, Burke K (2000) Int J Quantum Chem 80:534CrossRef

55.

Görling A, Levy M (1994) Phys Rev A 50:196CrossRef

56.

Görling A (1996) Phys Rev B 53:7024CrossRef

57.

Städele M, Majewski JA, Vogl P, Görling A (1997) Phys Rev Lett 79:2089CrossRef

58.

Magyar RJ, Fleszar A, Gross EKU (2004) Phys Rev B 69:045111CrossRef

59.

Niquet YM, Gonze X (2004) Phys Rev B 70:245115CrossRef

60.

Städele M, Moukara M, Majewski JA, Vogl P, Görling A (1999) Phys Rev B 59:10031CrossRef

61.

Kotani T (1995) Phys Rev Lett 74:2989CrossRef

62.

Sharma S, Dewhurst JK, Ambrosch-Draxl C (2005) Phys Rev Lett 95:136402CrossRef

63.

Sharma S, Dewhurst JK, Ambrosch-Draxl C, Kurth S, Helbig N, Pittalis S, Shallcross S, Nordström L, Gross EKU (2007) Phys Rev Lett 98:196405CrossRef

64.

Sottile F, Marsili M, Olevano V, Reining L (2007) Phys Rev Lett 76:161103

65.

Botti S, Schindlmayr A, Sole RD, Reining L (2007) Phys Rev Lett 76:161103

66.

Sottile F, Karlsson K, Reining L, Aryasetiawan F (2003) Phys Rev B 68:205112CrossRef

67.

Caliebe WA, Soininen JA, Shirley EL, Kao C-C, Hämäläinen K (2000) Phys Rev Lett 84:3907CrossRef

68.

Botti S et al (2007) Rep Prog Phys 70:357CrossRef

69.

Weissker H-C, Serrano J, Huotari S, Luppi E, Cazzaniga M, Bruneval F, Sottile F, Monaco G, Olevano V, Reining L (2010) Phys Rev B 81:085104CrossRef

70.

Beaurepaire E, Merle J-C, Daunois A, Bigot J-Y (1996) Phys Rev Lett 76:4250CrossRef

71.

Eschenlohr A, Battiato M, Maldonado P, Pontius N, Kachel T, Holldack K, Mitzner R, Föhlisch A, Oppeneer PM, Stamm C (2013) Nat Mater 12:332CrossRef

72.

Ruggenthaler M, Mackenroth F, Bauer D (2011) Phys Rev A 84:042107CrossRef

73.

Tokatly IV (2013) Phys Rev Lett 110:233001CrossRef

74.

Taylor J, Guo H, Wang J (2001) Phys Rev B 63:245407CrossRef

75.

Brandbyge M, Mozos J-L, Ordejón P, Taylor J, Stokbro K (2002) Phys Rev B 65:165401CrossRef

76.

Stefanucci G, Almbladh C-O (2004) Phys Rev B 69:195318CrossRef

77.

Kurth S, Stefanucci G, Khosravi E, Verdozzi C, Gross EKU (2010) Phys Rev Lett 104:236801CrossRef

78.

Uimonen AM, Khosravi E, Stan A, Stefanucci G, Kurth S, van Leeuwen R, Gross EKU (2011) Phys Rev B 84:115103CrossRef

79.

Khosravi E, Uimonen AM, Stan A, Stefanucci G, Kurth S, Leeuwen R, Gross EKU (2010) Phys Rev B 85:075103CrossRef

80.

Hellgren M, Gross EKU (2012) J Chem Phys 136:114102CrossRef

81.

Hellgren M, Gross EKU (2012) Phys Rev A 85:022514CrossRef

82.

Abedi A, Maitra NT, Gross EKU (2010) Phys Rev Lett 105:123002CrossRef

83.

Abedi A, Agostini F, Suzuki Y, Gross EKU (2013) Phys Rev Lett 110:263001CrossRef

Title: Optical Response of Extended Systems Using Time-Dependent Density Functional Theory
Authors: S. Sharma
J. K. Dewhurst
E. K. U. Gross
Publisher: Springer Berlin Heidelberg
Book: First Principles Approaches to Spectroscopic Properties of Complex Materials
Print ISBN: 978-3-642-55067-6

Electronic ISBN: 978-3-642-55068-3

Copyright Year: 2014
DOI: https://doi.org/10.1007/128_2014_529

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