List of Publications

*1.

G. Kresse, Diplomarbeit,
``Optimierte Normerhaltende Pseudopotentiale'',
Technische Universität Wien (1990).

1.

G. Kresse, J. Hafner, and R.J. Needs,
``Optimized norm-conserving pseudopotentials'',
J. Phys.: Condens. Matter 4, 7451 (1992).

*2.

G. Kresse, Thesis,
``Ab initio Molekular Dynamik für flüssige Metalle'',
Technische Universität Wien (1993).

2.

G. Kresse and J. Hafner,
``Ab initio molecular dynamics for liquid metals'',
Phys. Rev. B 47, RC558 (1993).

3.

G. Kresse and J. Hafner,
``Ab initio molecular dynamics for open-shell transition metals'',
Phys. Rev. B 48, 13115 (1993).

4.

G. Kresse,
``Ab initio Hellmann-Feynman molecular dynamics for liquid metals'',
Proc. 8th International Conference on Liquid and amorphous metals (LAM8, Wien, 1992),
J. Non-Cryst. Solids 156-158, 956 (1993).

5.

G. Kresse and J. Hafner,
``Ab initio molecular dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium'',
Phys. Rev. B 49, 14251 (1994).

6.

G. Kresse and J. Hafner,
``Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements'',
J. Phys.: Condens. Matter 6, 8245 (1994).

7.

J. Furthmüller, J. Hafner, and G. Kresse,
``Ab-initio calculation of the structural and electronic properties of carbon and boron nitride using pseudopotentials'',
Phys. Rev. B 50, 15606 (1994).

8.

J. Furthmüller, J. Hafner, and G. Kresse,
``Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces'',
Europhys. Lett. 28, 659 (1994).

9.

G. Kresse, J. Furthmüller, and J. Hafner,
``Theory of crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the LDA'',
Phys. Rev. B 50, 13181 (1994).

10.

J. Furthmüller, G. Kresse, J. Hafner, R. Stumpf, and M. Scheffler,
``Site-selective adsorption of C-atoms on Al(111) surfaces'',
Phys. Rev. Lett. 74, 5084 (1995).

11.

K. Seifert, J. Hafner, J.Furthmüller, and G. Kresse,
``The influence of generalized gradient corrections to the LDA on predictions of structural phase stability: The Peierls distortion in As and Sb'',
J. Phys.: Condens. Matter 7, 3683 (1995).

12.

M. Krajci, M. Windisch, J. Hafner, and G. Kresse,
``Atomic and Electronic Structure of Icosahedral Al-Pd-Mn Alloys and Approximant Phases'',
Phys. Rev. B 51, 17355 (1995).

13.

G. Kresse,
``Ab initio Molecular Dynamics for liquid metals'',
Proc. 6. International Conference on the Structure of Non-Crystalline Materials (NCM6, Prag, 1994),
J. Non-Cryst. Solids 192 + 193, 222 (1995).

14.

G. Kresse, J. Furthmüller, and J. Hafner,
``Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite'',
Europhys. Lett. 32, 729 (1995).

15.

G. Kresse,
``Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal/non-metal transition'',
Proc. 9th International Conference on Liquid and amorphous metals
(LAM9), (Chicago, 1995),
J. Non-Cryst. Solids 205 - 207, 833 (1996).

16.

K. Seifert, J. Hafner, and G. Kresse,
``Structural and electronic properties of molten semi-metals: an ab-initio study for liquid antimony'',
J. Non-Cryst. Solids 205 - 207, 871 (1996).

17.

A. Eichler, J. Hafner, J. Furthmüller, and G. Kresse,
``The structural and electronic properties of rhodium surfaces: an ab-initio approach'',
Surf. Sci. 346, 300 (1996).

18.

J. Furthmüller, J. Hafner, and G. Kresse
``Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces'',
Phys. Rev. B 51, 7334 (1996).

19.

W. Dong, G. Kresse, J. Furthmüller, and J. Hafner,
``Chemisorption of H on Pd(111) surfaces - An ab-initio approach with ultrsoft pseudopotentials'',
Phys. Rev. B 54, 2157 (1996).

20.

G. Kern, J. Hafner, J. Furthmüller, and G. Kresse,
``(2 x 1) reconstruction and hydrogen-induced de-reconstruction of the diamond (100) and (111) surfaces'',
Proc. 15th European Conference on Surface Science (ECOSS15), Surf. Sci. 352-354, 745-49 (1996).

21.

A. Eichler, J. Hafner, G. Kresse, and J. Furthmüller,
``Relaxation and electronic surface states of rhodium surfaces'',
Surf. Sci. 352-354, 689-92 (1996).

22.

G. Kern, J. Hafner, J. Furthmüller, and G. Kresse,
``Surface-reconstruction and electronic properties of clean and hydrogenated diamond (111) surfaces'',
Proc. 9th Intern. Conference on Surface Science (ICSS9), Surf. Sci. 357-358, 422-6 (1996).

23.

G. Kern, J. Hafner, and G. Kresse,
``Atomic and electronic structure of diamond (111) surfaces: I. Reconstruction and hydrogen-induced de-reconstruction of the one-dangling-bond surface'',
Surf. Sci. 366, 445-63 (1996).

24.

G. Kern, J. Hafner, and G. Kresse,
``Atomic and electronic structure of diamond (111) surfaces: II. (2 x 1) and ( $\sqrt{3} \times \sqrt{3}$) reconstructions of the clean and hydrogen-covered three-dangling-bond surfaces'',
Surf. Sci. 366, 464-82 (1996).

25.

R. Stadler, W. Wolf, R. Podloucky, G. Kresse, J. Furthmüller, and J. Hafner,
``Ab-initio calculations of the cohesive, elastic and dynamical properties of CoSi$_2$ by pseudopotential and all-electron techniques'',
Phys. Rev. B 54, 1729 (1996).

26.

P. Käckell, J. Furthmüller, F. Bechstedt, G. Kresse, and J. Hafner,
``Characterization of carbon-carbon bonds on the SiC(100)$c$($2\times2$) surface'',
Phys. Rev. B 54, 10 304 (1996).

27.

G. Kern, J. Hafner, and G. Kresse,
``Atomic and electronic structure of diamond (111) surfaces: III. Electronic properties of the three-dangling-bond surfaces'',
Surf. Sci. 384, 94 (1997).

28.

G. Kresse and J. Furthmüller,
``Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set'',
Comp. Mat. Sci. 6, 15-50 (1996).

29.

G. Kresse and J. Furthmüller,
``Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set'',
Phys. Rev. B 54, 11169 (1996).

30.

A. Eichler, G. Kresse, and J. Hafner,
``Quantum steering effects in the dissociative adsorption of H$_2$ on Rh(100)'',
Phys. Rev. Lett. 77, 1119-23 (1996).

31.

F. Kirchhoff, M.J. Gillan, J.M. Holender, G. Kresse, and J. Hafner,
``Structure and bonding of liquid Se'',
J. Phys.: Condens. Matter 8, 9353-8357 (1996).

32.

A. Eichler, J. Hafner, and G. Kresse,
``Hydrogen adsorption on the (100) surfaces of rhodium and palladium: The influence of non-local exchange-correlation effects'',
J. Phys.: Condens. Matter 8, 7659 (1996).

33.

W. Dong, G. Kresse, and J. Hafner,
``Dissociative adsorption of H$_2$ on the Pd(111) surface'',
J. Molec. Catalysis A: Chem. 119, 69 (1997).

34.

A. Eichler, J. Hafner, and G. Kresse,
``Hydrogen adsorption on the (100) surfaces of rhodium, palladium and silver'',
Proc. 5th Intern. Conference on the Structure of Surfaces (ICSOS5), Surf. Rev. and Lett. 4, 1297-1303 (1997).

35.

A. Eichler, J. Hafner, and G. Kresse,
``Reaction path for the dissociative adsorption of hydrogen molecules on the (100) surfaces of face-centred-cubic transition metals'',
Proc. 5th Intern. Conference on the Structure of Surfaces (ICSOS5), Surf. Rev. and Lett. 4, 1347-1351 (1997).

36.

G. Kern, J. Hafner, and G. Kresse,
``Ab-initio molecular dynamics studies of the C(111):nH surfaces'',
Proc. 5th Intern. Conference on the Structure of Surfaces (ICSOS5), Surf. Rev. and Lett. 5, 49-54 (1997).

37.

V. Letendu, W. Dong, P. Sautet, G. Kresse, and J. Hafner,
``H-induced reconstructions on Pd (110)'',
Phys. Rev. B 57, 12 482 (1998).

38.

W. Dong, V. Letendu, P. Sautet, G. Kresse, and J. Hafner,
``A theoretical study of the H-induced reconstructions of the Pd(110) surfaces'',
Surf. Sci. 377-379, 56 (1997).

39.

G. Kresse and J. Hafner,
``Ab-initio simulation of the metal/nonmetal transition in expanded fluid mercury'',
Phys. Rev. 55, 7539-48 (1997).

40.

L. Magaud, A. Pasturel, G. Kresse, and J. Hafner,
``Role of silicon vacancies in Yttrium-disilicide compounds from ab-initio calculations'',
Phys. Rev. B 55, 13479-484 (1997).

41.

S.P. Bates, G. Kresse, and M.J. Gillan,
``A systematic study of the surface energetics and structure of TiO$_2$ (110) by first-principles calculations'',
Surf. Sci. 385, 386-394 (1997).

42.

A. Eichler, G. Kresse, and J. Hafner,
``Ab-initio calculations of the 6D potential energy surfaces for dissociative adsorption of H$_2$ on the (100) surfaces of Rh, Pd and Ag'',
Surf. Sci. 397, 116 (1998).

43.

L. Vocadlo, G.A. de Wijs, G. Kresse, M.J. Gillan, and G.D. Price,
``First Principles Calculations on Crystalline and Liquid Iron at Earth's Core Conditions'',
Faraday Discuss. 106, 205-217 (1997).

44.

F. Kirchhoff, G. Kresse, and M.J. Gillan,
``Structure and dynamics of liquid selenium'',
Phys. Rev. B 57, 10482 (1998).

45.

G. Kresse, F. Kirchhoff, and M.J. Gillan,
``Defects in liquid selenium'',
Phys. Rev. B 59, 3501-3513 (1999).

46.

G.A. de Wijs, G. Kresse, and M.J. Gillan,
``First-order phase transitions by first-principles free energy calculations: the melting of Al'',
Phys. Rev. B 57, 8223-8234 (1998).

47.

S.P. Bates, G. Kresse, and M.J. Gillan,
``The adsorption of methanol on TiO2 (110): a first-principles investigation'',
J. Phys. Chem. B 102, 2018 (1998).

48.

P. Raybaud, G. Kresse, J. Hafner, and H. Toulhoat,
``Ab-initio density-functional studies of transition-metal sulfides: I. Crystal structure and cohesive properties'',
J. Phys.: Condens. Matter 9, 11085-11106 (1997).

49.

P. Raybaud, J. Hafner, G. Kresse, and H. Toulhoat,
``Ab-initio density-functional studies of transition-metal sulfides: II. Electronic structure'',
J. Phys.: Condens. Matter 9, 11107-11140 (1997).

50.

P. Raybaud, J. Hafner, G. Kresse, and H. Toulhoat,
``The adsorption of thiophene on the catalytically active edge-surface of MoS$_2$: An ab-initio local-density-functional study'',
Phys. Rev. Lett. 80, 1481 (1998).

51.

E.G. Moroni, G. Kresse, and J. Hafner,
``Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids'',
Phys. Rev. B 56, 15629 (1997).

52.

G.A. de Wijs, G. Kresse, L. Vocadlo, D. Alfe, M.J. Gillan, and G.D. Price,
``The viscosity of liquid iron at the physical conditions of the Earth's core'',
Nature 392, 805 (1998).

53.

P.J. Feibelman, J. Hafner, and G. Kresse,
``Vibrations of CO on stepped Pt(111)'',
Phys. Rev. B 58, 2179 (1998).

54.

S.Y. Liem, J.H.R. Clarke, and G. Kresse,
``First principles calculation of oxygen adsorption and reconstruction of Cu (110) surface'',
Surf. Sci. 415, 194-211 (1998).

55.

A. Van der Ven, M.K. Aydinol, G. Ceder, G. Kresse, and J. Hafner,
``First principles investigation of phase stability in Li$_x$CoO$_2$'',
Phys. Rev. B 58, 2975-2987 (1998).

56.

G.W. Watson, S.C. Parker, and G. Kresse,
``Ab initio calculation of the origin of the distortion of alpha-PbO'',
Phys. Rev. B 59, 8481-8486 (1999).

57.

G.A. de Wijs, P.K. de Boer, R.A. de Groot, and G. Kresse,
``Anomalous behaviour of the semiconductiong gap in WO$_3$ from first-principles calculations'',
Phys. Rev. B. 59, 2684 (1999).

58.

G. Kresse and J. Joubert,
``From ultrasoft pseudopotentials to the projector augmented-wave method'',
Phys. Rev. B 59, 1758 (1999).

59.

J. Kürti, G. Kresse, and H. Kuzmany,
``First-principles calculations of the radial breathing mode of single-wall carbon nanotubes'',
Phys. Rev. B 58, RC8869 (1998).

60.

D.M. Teter, R.J. Hemley, G. Kresse, and J. Hafner,
``High Pressure Polymorphism in Silica'',
Phys. Rev. Lett. 80, 2145 (1998).

61.

Y. Jeanvoine, J.G. Angyan, G. Kresse, and J. Hafner,
``Bronsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study'',
J. Phys. Chem. B 102, 5573-5580 (1998).

62.

V. Smelyansky, J. Hafner, and G. Kresse,
``Adsorption of thiophen on RuS$_2$: An ab initio density-functional study'',
Phys. Rev. B 58, RC1782 (1998).

63.

G. Kern, G. Kresse, and J. Hafner,
``Ab-initio calculation of the lattice dynamics and the phase diagram of boron nitride'',
Phys. Rev. B 59, 8551-8559 (1999).

64.

Y. Jeanvoine, J.G. Angyan, G. Kresse, and J. Hafner,
``On the nature of water interacting with Bronsted acidic sites. Ab initio molecular dynamics study of hydrated HSAPO-34'',
J. Phys. Chem. B 102, 7307 (1998).

65.

P. Raybaud, G. Kresse, J. Hafner, and H. Toulhoat,
``Structural and electronic properties of the MoS$_2$ (1010) edge-surface'',
Surf. Sci. 407, 237-250 (1998).

66.

R. Stadler, R. Podloucky, G. Kresse, and J.Hafner,
``Ab-initio studies of the (100), (110) and (111) surfaces of CoSi$_2$'',
Phys. Rev. B 57, 4088-4098 (1998).

67.

R. Stadler, D. Alfe, G. Kresse, G.A. de Wijs, and M.J. Gillan,
``Transport coefficients of liquids from first principles'',
J. Non-Cryst. Solids 250-252, 82-90 (1999).

68.

K. Wright, I.H. Hillier, M.A. Vincent, and G. Kresse,
``Dissociation of water on the surface of galena (PbS): a comparison of periodic and cluster models'',
J. Chem. Phys. 111, 6942-6 (1999).

69.

L. Magaud, A. Pasturel, G. Kresse, and J. Hafner,
``Ab initio calculations of the structural properties of the YSi$_2$ (0001) surface'',
Phys. Rev. B 58, 10857-10859 (1997).

70.

N. P. Blake, L. Mollnitz, G. Kresse, and H. Metiu,
``Why Clathrates are Good Thermoelectrics: A Theoretical Study of Sr$_8$Ga$_{16}$Ge$_{30}$'',
J. Chem. Phys. 111, 3133-44 (1999).

71.

D. Alfe, G. Kresse, and M.J. Gillan,
``Structure and Dynamics of Iron under Earth's Core Conditions'',
Phys. Rev. B 61, 132 (2000).

72.

J.B. Liu, G.W. Yang, B.X. Liu, G. Kresse, and J. Hafner,
``Possible metastable states in the Ni-W system predicted by ab initio calculations'',
Phys. Rev. B 62, 11277 (2000).

73.

N.H. de Leeuw, J.A. Purton, S.C. Parker, G.W. Watson, and G. Kresse,
``Density Functional Theory Calculations of Adsorbtion of Water at Calcium Oxide and Calcium Fluorite Surfaces'',
Surface Science 452, 9-19 (2000).

74.

S.Y. Liem, J.H.R. Clarke, and G. Kresse,
``Dissociation pathways of oxygen on copper (110) surface: a first principles study'',
Comput. Mat. Sci. 17, 133-40 (2000).

75.

A. Lindbaum, S. Heathman, G. Kresse, M. Rotter, E. Gratz, A. Schneidewind, G. Behr, K. Liftin, T Le Biham, and P. Svoboda,
``Structural stability of LaCu$_2$ and YCu$_2$ studied by high pressure x-ray diffration and ab-initio total energy calculations'',
J. Phys. Condens. Matter 12, 3219-28 (2000).

76.

R. Stadler, G. Kresse, and M.J. Gillan,
``First-principles molecular dynamics of liquid selenium close to the critical point'',
J. Phys.: Condens. Matter 11, 10211 (1999).

77.

J. Kim, F. Kirchhoff, W.G. Aulbur, J.W. Wilkins, F.S. Khan, and G. Kresse,
``Thermally Activated Reorientation of Di-interstitial Defects in Silicon'',
Phys. Rev. Lett. 83, 1990 (1999).

78.

G. Kresse and J. Hafner,
``First-principles study of the adsorption of atomic H on the Ni (111), (100) and (110)'',
Surf. Sci. 459, 287-302 (2000).

79.

S. Surnev, L. Vitali, M.G. Ramsey, F.P. Netzer, G. Kresse, and J. Hafner,
``Growth and structure of ultrathin vanadium oxide layers on Pd (111)'',
Phys. Rev. B 61, 13945-13954 (2000).

80.

G. Kresse, S. Surnev, M.G. Ramsey, and F.P. Netzer,
``First principles calculations for V$_x$O$_y$ grown on Pd(111)'',
Surf. Sci. 492, 329-344 (2001).

81.

G. Kresse,
``Dissociation and sticking of H$_2$ on Ni(111), (100) and (110) substrate'',
Phys. Rev. B 62, 8295 (2000).

82.

J. Furthmüller, P. Käckell, F. Bechstedt, and G. Kresse,
``Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and $d$-electron elements'',
Phys. Rev. B 61, 4576 (2000).

83.

P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat,
``Ab Initio Study of the H$_2$-H$_2$S/MoS$_2$ Gas-Solid Interface: The Nature of the Catalytically Active Sites'',
J. Catal. 189, 129-146 (2000).

84.

Ch. Konvicka, Y. Jeanvoine, E. Lundgren, G. Kresse, M. Schmid, J.Hafner, and P. Varga,
``Surface and subsurface alloy formation of vanadium on Pd(111)'',
Surf. Sci. 463, 199-210 (2000).

85.

P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat,
``Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS$_2$ Catalyst: An ab initio Local Density Functional Study'',
J. Catal. 190, 128-143 (2000).

86.

D.Alfe, G.A. de-Wijs, G. Kresse, and M.J. Gillan,
``Recent developments in ab initio thermodynamics'',
International Journal of Quantum Chemistry 77, 871-9 (2000).

87.

D. Hobbs, G. Kresse, and J. Hafner,
``Fully unconstrained noncollinear magnetism within the projector agumented-wave method'',
Phys. Rev. B 62, 11 556 (2000).

88.

R. Koller, W. Bergermayer, G. Kresse, E.L.D. Hebenstreit, Ch. Konvicka, M. Schmid, R. Podloucky, and P. Varga,
``The structure of the oxygen induced $(1\times5)$ reconstruction of V(100)'',
Surf. Sci. 480, 11-24 (2001).

89.

S. Surnev, G. Kresse, M.G. Ramsey, and F.P. Netzer,
``Novel interface-mediated metastable oxide phases: Vanadium oxides on Pd(111)'',
Phys. Rev. Lett. 87, 086102 (2001).

90.

P.K. Schmidt, K. Christmann, G. Kresse, J. Hafner, M. Lischka, and A. Groß,
``Coexistence of atomic and molecular chemisorption states: H$_2$/Pd(210)'',
Phys. Rev. Lett. 87, 096103 (2001).

91.

Y. Gauthier, M. Schmid, S. Padovani, E. Lundgren, V. Bus, G. Kresse, J. Redinger, and P. Varga,
``Adsorption sites and ligand effect for CO on an alloy surface: A direct view'',
Phys. Rev. Lett. 87, 036103 (2001).

92.

G.A. de Wijs, C.M. Fang, G. Kresse, and G. de With,
``First-principles calculation of the phonon spectrum of MgAl$_2$O$_4$ spinel'',
Phys. Rev. B 65, 094305 (2002).

93.

C. Bae, D.L. Freeman, J.D. Doll, and G. Kresse,
``Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study'',
J. Chem. Phys. 113, 6926 (2000).

94.

M. Beutl, J. Lesnik, K.D. Rendulic, R. Hirschl, A. Eichler, G. Kresse, and J. Hafner,
``There is a true precursor for hydrogen adsorption after all: The system H$_2$/Pd(111)+ subsurface V'',
Chem. Phys. Lett. 342, 473 (2001).

95.

K. Parlinski, J.azewski, P.T. Jochym, A. Chumakov, R. Rüffer, and G. Kresse,
``Influence of magnetic interaction on lattice dynamics of FeBO$_3$'',
Europhys. Lett. 56, 275 (2001).

96.

S.P. Bates, G. Kresse, and M.J. Gillan,
``The adsorption and dissociation of ROH molecules on TiO$_2$(110)'',
Surface Science 409, 336-349 (1998).

97.

H. Cheng, G. Pez, G. Kern, G. Kresse, and J. Hafner,
``Hydrogen adsorption in potassium-intercalated graphite of second stage: An ab-initio molecular dynamics study'',
J. Phys. Chem. B 105, 736-742 (2001).

98.

G. Jomard, T. Petit, L. Maugaud, A. Pasturel, G. Kresse, and J.Hafner,
``Oxygen Adsorption on Zr(0001): An ab initio study'',
Molecular Simulation 24, 111-129 (2000).

99.

G. Kresse,
``Ab initio molecular dynamics: recent progresses and limitations'',
Proc. 11th International Conference on Liquid and amorphous metals (LAM11, Yokohama, 2001),
J. Non-Cryst. Solids 312-314, 52-59 (2002).

100.

J.B. Liu, Z.F. Li, J.X. Zhang, B.X. Liu, G. Kresse, and J. Hafner,
``Irradiation and interface induced formation of a nonequilibrium Ag$_3$Co phase predicted by ab initio calculation'',
Phys. Rev. B 64 (5), 054102/1-5 (2001).

101.

R. Hirschl, Y. Jeanvoine, G. Kresse, and J. Hafner,
``Stability, electronic properties and chemical reactivity of palladium-vanadium (111) surface alloys'',
Surf. Sci. 482, 712-717 (2001).

102.

C. Woodward, M. Asta, G. Kresse, and J. Hafner,
``Density of constitutional and thermal point defects in Li$_2$ Al$_3$Sc'',
Phys. Rev. B 63 (9), 094103/1-6 (2001).

103.

S. Surnev, G. Kresse, M. Sock, M.G. Ramsey, and F.P. Netzer,
``Surface structures of ultrathin vanadium oxide films on Pd(111)'',
Surf. Sci. 495, 91-106 (2001).

104.

V. Ledentu, W. Dong, P. Sautet, G. Kresse, and J. Hafner,
``H-induced reconstructions on Pd(110)'',
Phys. Rev. B 57, 12 482-12 491 (1998).

*3.

G. Kresse and O. Dubay,
``Structural properties of endohedral C$_{60}$ fullerens studies by DFT'',
edited by H. Kuzmany, J. Fink, M. Mehring, and S. Roth (AIP, Woodbury, 2001).

*4.

O. Dubay, G. Kresse, and H. Kuzmany,
``Accurate density functional calculations for the phonon dispersion relations of carbon nanotubes'',
edited by H. Kuzmany, J. Fink, M. Mehring, and S. Roth (AIP, Woodbury, 2001).

105.

K. Seifert-Lorenz, G. Kresse, and J. Hafner,
``Atomic networks and clustering in liquid Te and K-Te alloys'',
J. Non-Cryst. Solids 293 - 295, 193-198 (2001).

106.

A. Stibor, G. Kresse, A. Eichler, and J. Hafner,
``Density functional study of the adsorption of CO on Fe(110)'',
Surf. Sci. 507-510, 99 (2002).

107.

H. Schweiger, P. Raybaud, G. Kresse, and H. Toulhoat,
``Working Conditions Induced Shape and Edge Sites Modifications of MoS$_2$ Catalytic Nano-particles: A Theoretical Study'',
J. Catal. 207, 76-87 (2002).

108.

R. Koller, W. Bergermayer, G. Kresse, Ch. Konvicka, M. Schmid, J. Redinger, R. Podloucky, and P. Varga,
``The structure of the oxygen induced $c(6\times2)$ reconstruction of V(110)'',
Surf. Sci. 512, 16-28 (2002).

109.

E. Lundgren, G. Kresse, C. Klein, M. Borg, J.N. Andersen, M. De Santis, Y. Gauthier, C. Konvicka, M. Schmid, and P. Varga,
``A two-dimensional oxide on Pd(111)'',
Phys. Rev. Lett. 88, 246103 (2002).

110.

O. Dubay, G. Kresse, and H. Kuzmany,
``Phonon softening in metallic nanotubes by a Peierls like mechanism'',
Phys. Rev. Lett. 88, 235506 (2002).

111.

G. Kresse, W. Bergermayer, and R. Podloucky,
Comment on: ``Magnetism of the V(001) surface: Contradictory results from pseudopotential and linearized augmented plane-wave calculations'',
Phys. Rev. B 66, 146401/1-2 (2002).

*5.

O. Dubay and G. Kresse,
``Density functional study of SWCN in channels of AlPO$_4$-5 single crystals'',
edited by H. Kuzmany, J. Fink, M. Mehring, and S. Roth (AIP, Woodbury, 2002).

*6.

G. Kresse, O. Dubay, and H. Kuzmany,
``On the High Frequency Spectrum of Single Wall Nanotubes: a Density Functional Study'',
edited by H. Kuzmany, J. Fink, M. Mehring, and S. Roth (AIP, Woodbury, 2002).

112.

S. Surnev, J. Schoiswohl, G. Kresse, M.G. Ramsey, F.P. Netzer,
``Reversible dynamic behavior in catalyst systems: Oscillations of structure and morphology'',
Phys. Rev. Lett. 89, 246101/1-4 (2002).

113.

K. Seifert-Lorenz, G. Kresse, and J. Hafner
``Structural and electronic properties of liquid K-Te alloys'',
Proc. 11th International Conference on Liquid and amorphous metals (LAM11, Yokohama, 2001),
J. Non-Cryst. Solids 312-314, 371 (2002).

114.

W. Bergermayer, R. Koller, C. Konvicka, M. Schmid, G. Kresse, J. Redinger, P. Varga, R. Podloucky,
``Superstructures of carbon on V(100)'',
Surf. Sci. 497, 294-304 (2002).

115.

J. Steckel, G. Kresse, and J. Hafner:
``Structural characterization of the hydrogen-covered C(100) surface by density-functional calculations'',
Phys. Rev. B 66, 155406/1-10 (2002).

116.

C. Cheng, K. Kunc, G. Kresse and J. Hafner:
``SrTiO$_3$/MgO(001) and MgO/SrtiO$_3$(001) systems: Energetics and stresses'',
Phys. Rev. B 085419/1-8 (2002).

117.

O. Dubay and G. Kresse,
``Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes'',
Phys. Rev. B 67, 035401-1-13 (2003).

118.

G. Kresse, W. Bergermayer, R. Podloucky, E. Lundgren, R. Koller, M. Schmid, and P. Varga,
``Complex surface reconstructions solved by ab initio molecular dynamics'',
Appl. Phys. A 76, 701-710 (2003).

119.

O. Dulub, U. Diebold, and G. Kresse,
``Novel Stabilization Mechanism on Polar Surfaces: ZnO(0001)-Zn'',
Phys. Rev. Lett. 90, 016102/1-4 (2003).

120.

S. Surnev, M. Sock, G. Kresse, J.N. Andersen, M.G. Ramsey, F.P. Netzer,
``Unusual CO Adsorption Sites on Vanadium Oxide-Pd(111) ``Inverse Model Catalyst'' Surfaces'',
J. Phys. Chem. B 107, 4777-4785 (2003).

121.

A. Gil, A. Clotet, J.M. Ricart, G. Kresse, M. García-Hernández, N. Rösch and P. Sautet,
``Site preference of CO chemisorbed on Pt(111) from density functional calculations'',
Surf. Sci. 530, 71-86 (2003).

122.

G. Kresse, A. Gil, P. Sautet,
``Significance of single-electron energies for the description of CO on Pt(111)'',
Phys. Rev. B 68, 73401-1-4, (2003).

123.

M. Hulman, H. Kuzmany, O. Dubay, and G. Kresse, L. Li and Z. K. Tang,
``Raman spectroscopy of template grown single wall carbon nanotubes in zeolite crystals'',
J. Chem. Phys. 119, 3384-90 (2003).

124.

A. Rohrbach, J. Hafner, and G. Kresse,
``Electronic correlation effects in transition metal sulfides'',
J. Phys.: Condens. Matter 15, 979-96 (2003).

125.

A. Stierle, C. Tieg, H. Dosch, V. Formoso, E. Lundgren, J.N. Andersen, L. Köhler, and G. Kresse,
``Surface core level shift observed on NiAl(110)'',
Surf. Sci. 529, L263-8 (2003).

126.

G. Kresse, O. Dulub, and U. Diebold,
``Competing stabilisation mechanism for the polar ZnO(0001)-Zn surface'',
Phys. Rev. B 68, 245409 (2003).

127.

C. Klein, G. Kresse, S. Surnev, F.P. Netzer, M. Schmid, and P. Varga,
``Vanadium surface oxides on Pd(111): A structural analysis'',
Phys. Rev. B 68, 235416 (2003).

128.

G. Sun, J. Kürti. P. Rajczy, M. Kertesz, J. Hafner, and G. Kresse,
``Performance of the Vienna ab-initio simulation package (VASP) on chemical applications'',
THEOCHEM - J.Molec. Struct. 624, 37-45 (2003).

129.

M. Sambi, M. Petukhov, B. Domenichini, G.A. Rizzi, S. Surnev, G. Kresse, F.P. Netzer, and G. Granozzi,
``A photoelectron diffraction study of the surface-V$_2$O$_3$(2$\times$2) layer on Pd(111)'',
Surf. Sci. 529, L234-8 (2003).

130.

Jeng Da Chai, D. Stroud, J. Hafner, and G. Kresse,
``Dynamic structure factor of liquid and amorphous Ge from ab initio simulations'',
Phys. Rev. B 67, 104205/1-10 (2003).

131.

A. Eichler and G. Kresse,
``First-principles calculations for the surface termination of pure and yttria-doped zirconia surfaces'',
Phys. Rev. B 69, 045402/1-17 (2004).

132.

M. Sambi, S. Surnev, G. Kresse, F. P. Netzer, and G. Granozzi,
``Estimating soft-mode frequencies of surface overlayers by means of photoelectron diffraction: The (2$\times$2) surface-V$_2$O$_3$/Pd(111)'',
Phys. Rev. B 68, 155417 (2003) .

133.

J. Schoiswohl, M. Sock, S. Eck, S. Surnev, M. G. Ramsey, F. P. Netzer, and G. Kresse,
``Atomic level growth study of vanadium oxide nanostructures on Rh(111)'',
Phys. Rev. B 69, 155403 (2004).

134.

G. Kresse, S. Surnev, J. Schoiswohl, and F.P. Netzer,
``V$_2$O$_3$ (0001) surface terminations: A density functional study'',
Surf. Sci. 555, 118-134 (2004).

135.

J. Schoiswohl, M. Sock, S. Surnev, F.P. Netzer, G. Kresse, and J.N. Andersen,
``V$_2$O$_3$ (0001) surface terminations: from oxygen- to vanadium-rich'',
Surf. Sci. 555, 101-117 (2004).

136.

J. Gustafson, A Mikkelsen, M. Borg, E. Lundgren, L. Köhler, G. Kresse, M. Schmid, P. Varga, J. Yuhara, X. Torrelles, and C. Quiros,
``Self-limited growth of a thin oxide layer on Rh(111)'',
Phys. Rev. Lett. 92, 126102 (2004).

137.

J. Schoiswohl, G. Kresse, S. Surnev, M. Sock, M. G. Ramsey, and F. P. Netzer,
``Planar Vanadium Oxide Clusters: Two-Dimensional Evaporation and Diffusion on Rh(111)'',
Phys. Rev. Lett. 92, 206103 (2004)

138.

L. Köhler and G. Kresse,
``Density functional study of CO on Rh(111)'',
Phys. Rev. B 70, 165405 (2004).

139.

M. Krause, M. Hulman, H. Kuzmany, O. Dubay, G. Kresse, et al.
``Fullerene quantum gyroscope'',
Phys. Rev. Lett. 93, 137403 (2004).

140.

O. Dubay, G. Kresse,
``Density functional calculations for the C$_{60}$ peapods'',
Phys. Rev. B 70, 165424 (2004).

141.

A. Rohrbach, J. Hafner, and G. Kresse,
``Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)'',
Phys. Rev. B 69, 075413/1-13 (2004).

142.

J. Schoiswohl, S. Surnev, M. Sock, M.G. Ramsey, G. Kresse, and F.P. Netzer, ``Thermodynamically Controlled Self-Assembly of Two-Dimensional Oxide Nanostructures'',
Angew. Chem. Int. Ed. 43, 5546-5549 (2004).

143.

L. Köhler, G. Kresse, M. Schmid, E. Lundgren, J. Gustafson, A. Mikkelsen, M. Borg, J. Yuhara, J. N. Andersen, M. Marsman, and P. Varga,
``High-Coverage Oxygen Structures on Rh(111): Adsorbate Repulsion and Site Preference Is Not Enough'',
Phys. Rev. Lett. 93, 266103 (2004).

144.

G. Kresse, P. Blaha, J.L. Da Silva, and M.V. Ganduglia-Pirovano,
Comment on ``Taming multiple valency with density functionals: A case study of defective ceria'',
Phys. Rev. B 72, 237101 (2005).

145.

J. Gustafson, A. Mikkelsen, M. Borg, J. N. Andersen, E. Lundgren, C. Klein, W. Hofer, M. Schmid, P. Varga, L. Köhler, G. Kresse, N. Kasper, A. Stierle, and H. Dosch,
``Structure of a thin oxide film on Rh(100)'',
Phys. Rev. B 71, 115442-1-9 (2005).

146.

J. Schoiswohl, S. Surnev, M. Sock, S. Eck, M.G. Ramsey, F.P. Netzer, and G. Kresse,
``Reduction of vanadium-oxide monolayer structures'',
Phys. Rev. B 71, 165437-1-8 (2005).

147.

G. Kresse, M. Schmid, E. Napetschnig, M. Shishkin, L. Köhler, and P. Varga,
``Structure of the Ultrathin Auminum Oxide Film on NiAl(110)'',
Science 308, 1440 (2005).

148.

J. Paier, R. Hirschl, M. Marsman, and G. Kresse,
``The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set'',
J. Chem. Phys. 122, 234102 (2005).

149.

C. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse,
``Density functional theory study of MnO by a hybrid functional approach'',
Phys. Rev. B 72, 45132-1-6 (2005).

150.

H. Gabasch, W. Unterberger, K. Hayek, B. Klötzer, G. Kresse, Ch. Klein, M. Schmid, and P. Varga,
``Growth and decay of the Pd(111)-Pd5O4 surface oxide: Pressure-dependent kinetics and structural aspects'',
Surf. Sci. 600, 205-218 (2005).

151.

G. Hobler and G. Kresse,
``Ab-initio calculations of the interaction between native point defects in silicon'',
Mater. Sci. Eng. B 124-125, 368-371 (2005).

152.

A. Kiejna, G. Kresse, J. Rogal, A.De Sarkar, K. Reuter, and M. Scheffler,
``Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces'',
Phys. Rev. B 73, 035404 (2006).

153.

M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt,
``Linear optical properties in the PAW methodology'',
Phys. Rev. B 73, 045112 (2006).

154.

J. Schoiswohl, S. Surnev, F.P. Netzer, and G. Kresse,
``Vanadium oxide nanostructures: from zero- to three-dimensional'',
J. Phys.: Condens. Matter 18, R1-14 (2006).

155.

M. Schmid, A. Reicho, A. Stierle, I. Costina, J. Klikovits, P. Kostelnik, O. Dubay, G. Kresse, J. Gustafson, E. Lundgren, J.N. Andersen, H. Dosch, P. Varga,
``Structure of Ag(111)-$p(4 \times 4)$-O: no silver oxide'',
Phys. Rev. Lett. 96, 146102 (2006).

156.

J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán,
``Screened hybrid density functionals applied to solids'',
J. Chem. Phys. 124, 154709 (2006).

157.

E. Lundgren, A. Mikkelsen, J.N. Andersen, G. Kresse, M. Schmid, and P. Varga,
``Surface oxides on close-packed surfaces of late transition metals'',
J. Phys.: Condens. Matter 18, R481-R499 (2006).

158.

M. Schmid, M. Shishkin, G. Kresse, E. Napetschnig, P. Varga, M. Kulawik, N. Nilius, H.-P. Rust, and H.-J. Freund,
``Oxygen-deficient line defects in an ultrathin aluminum oxide film'',
Phys. Rev. Lett. 97, 046101 (2006).

159.

J. Gustafson, A. Resta, A. Mikkelsen, R. Westerström, J. N. Andersen, E. Lundgren, J. Weissenrieder, M. Schmid, P. Varga, N. Kasper, X. Torrelles, S. Ferrer, F. Mittendorfer, and G. Kresse,
``Oxygen-induced step bunching and faceting of Rh(553): Experiment and ab initio calculations'',
Phys. Rev. B 74, 035401-1-7 (2006).

160.

M. Shishkin and G. Kresse,
``Implementation and performance of frequency-dependent $GW$ method within PAW framework'',
Phys. Rev. B 74, 035101 (2006).

161.

J. Harl and G. Kresse,
``Density functional theory studies on stress stabilization of the Cu(110) striped phase'',
Surf. Sci. 600, 4633-4644 (2006).

162.

C. Dri, C. Africh, F. Esch, G. Comelli, O. Dubay, L. Köhler, F. Mittendorfer, G. Kresse, P. Dudin, and M. Kiskinova,
``Initial oxidation of the Rh(110) surface: ordered adsorption and surface oxide structure'',
J. Chem. Phys 125, 094701-1-9 (2006).

163.

M. Marsman and G. Kresse,
``The relaxed core PAW method'',
J. Chem. Phys 125, 104101-1-12 (2006).

164.

Juarez L. F. Da Silva, M. Veronika Ganduglia-Pirovano, Joachim Sauer, Veronika Bayer, and Georg Kresse,
``Hybrid functionals applied to rare-earth oxides: The example of ceria'',
Phys. Rev. B 75, 045121 (2007).

165.

P. Warczok, F. Mittendorfer, G. Kresse, A. Kroupa, H. Ipser, and K.W. Richter,
``Thermodynamic modelling of the partially ordered solid solution Hf$_{5-x}$Nb$_x$Ge$_4$ supported by ab initio calculations'',
Solid State Science 9, 159-165 (2007).

166.

P. Kostelník, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Šikola, P. Varga, and M. Schmid,
``The Pd(100)-( $\sqrt{5}\times\sqrt{5}$)R27$^{\circ}$-O surface oxide: a LEED, DFT and STM study'',
Surf. Sci. 601, 1574 (2007).

167.

C. Franchini, R. Podloucky, J. Paier, M. Marsman, and G. Kresse,
``Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations'',
Phys. Rev. B 75, 195128 (2007).

168.

K. Hummer, A. Grüneis, and G. Kresse,
``Structural and electronic properties of lead chalcogenides from first-principles'',
Phys. Rev. B 75, 195211 (2007).

169.

M. Shishkin and G. Kresse,
``Self-consistent $GW$ calculations for semiconductors and insulators'',
Phys. Rev. B 75, 235102 (2007).

170.

J. Klikovits, E. Napetschnig, m. Schmid, N. Seriani, O. Dubay, G. Kresse, P. Varga,
``Surface oxides on Pd(111): STM and density functional calculations'',
Phys. Rev. B 76, 045405-1-9 (2007).

171.

J. Harl, G. Kresse, L.D. Sun, M. Hohage, P. Zeppenfeld,
``Ab initio reflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces'',
Phys. Rev. B 76, 035436-1-9 (2007).

172.

J. Paier, M. Marsman, and G. Kresse,
``Why does the B3LYP HF/DFT hybrid functional fail for metals?'',
J. Chem. Phys. 127, 024103 (2007).

173.

I.C. Gerber, J.G. Angyan, M. Marsman, and G. Kresse,
``Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids'',
J. Chem. Phys 127, 054101 (2007).

174.

L.G. Hector, J.F. Herbst, W. Wolf, P. Saxe, G. Kresse,
``Ab initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides'',
Phys. Rev. B 76, 014121 (2007).

175.

F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse,
``Quasiparticle band structure based on a generalized Kohn-Sham scheme'',
Phys. Rev. B 76, 115109-1-8 (2007).

176.

M. Shishkin, M. Marsman, and G. Kresse,
``Accurate quasiparticle spectra from self-consistent GW with vertex corrections'',
Phys. Rev. Lett. 99, 246403 (2007).

177.

M. Schmid, G. Kresse, A. Buchsbaum, E. Napetschnig, S. Gritschneder, M. Reichling, and P. Varga,
``A Nanomesh with Picoholes: The Surface Oxide on Ni$_3$Al(111)'',
Phys. Rev. Lett. 99, 196104 (2007).

178.

F. Mittendorfer, N. Seriani, O. Dubay, and G. Kresse,
``Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions'',
Phys. Rev. B 76, 233413 (2007).

179.

A. Stierle, R. Streitel, P. Nolte, A. Vlad, I. Costina, M. Marsman, G. Kresse, E. Lundgren, J.N. Andersen, R. Franchy, and H. Dosch,
``Real time observation of ultrathin epitaxial oxide growth during alloy oxidation'',
New Journal of Physics 9, 331 (2007).

180.

A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, J. Hafner,
``CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set'',
Phys. Rev. B 76, 195440-1-12 (2007).

181.

M. Marsman, J. Paier, A. Stroppa, G. Kresse,
``Hybrid functionals applied to extended systems'',
J. Phys.: Condens. Matter 20, 064201 (2008).

182.

L. Wirtz, A. Marini, M. Grüning, C. Attaccalite, G. Kresse, and A. Rubio,
Comment on ``Huge Excitonic Effects in Layered Hexagonal Boron Nitride'',
Phys. Rev. Lett. 100, 189701-1 (2008).

183.

F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse,
``Defect energetics in ZnO: A hybrid Hartree-Fock density functional study'',
Phys. Rev. B 77, 245202-1-6 (2008).

184.

J. Harl and G. Kresse, ``Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory'',
Phys. Rev. B 77, 045136-1-8 (2008).

185.

A.E. Mattsson, R. Armiento R, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson,
``The AM05 density functional applied to solids'',
J. Chem. Phys 128, 084714-1-11 (2008).

186.

J. Paier, M. Marsman, G. Kresse,
``Dielectric properties and excitons for extended systems from hybrid functionals'',
Phys. Rev. B 78, 121201(R)-1-4 (2008).

187.

A. Stroppa, G. Kresse, and A. Continenza
``Spin Polarization tuning in Mn$_{x}$Fe$_{1-x}$Ge$_{3}$'',
Appl. Phys. Lett. 93, 092502 (2008).

188.

R. Wahl, D. Vogtenhuber, and G. Kresse,
``SrTiO$_3$ and BaTiO$_3$ revisited using the projector augmented wave method: The performance of hybrid and semilocal functionals'',
Phys. Rev. B 78, 104116-1-11 (2008).

189.

L. E. Ramos, J. Paier, G. Kresse, and F. Bechstedt,
``Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory'',
Phys. Rev. B 78, 195423-1-9 (2008).

190.

R. Westerstrom, C.J. Weststrate, A. Resta, A. Mikkelsen, J. Schnadt, J.N. Andersen, E. Lundgren, M. Schmid, N. Seriani, J. Harl, F. Mittendorfer, and G. Kresse,
``Stressing Pd atoms: Initial oxidation of the Pd(110) surface'',
Surf. Sci. 602, 2440-2447 (2008).

191.

A. Gruneis, K. Hummer, M. Marsman, and G. Kresse,
``Nonlinear behavior of the band gap of Pb$_{1-x}$Eu$_x$Se ($0 \le x \le 1$) from first principles'',
Phys. Rev. B 78, 165103-1-9 (2008).

192.

J. Klikovits, M. Schmid, L. R. Merte, P. Varga, J. Klikovits, M. Schmid, L. R. Merte, P. Varga, F. Mittendorfer, and G. Kresse,
``Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides'',
Phys. Rev. Lett 101, 266104-1-4 (2008).

193.

A. Stroppa and G. Kresse,
``The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies'',
New Journal of Physics 10, 063020 (2008); selected as part of the NJP Best of 2008.

194.

C. Africh, L. Köhler, F. Esch, M. Corso, C. Dri, T. Bucko, G. Kresse, and G. Comelli,
``Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide'',
J. Am. Chem. Soc. 131, 3253-3259 (2009).

195.

J. Paier, R. Asahi, A. Nagoya, and G. Kresse,
``Cu$_2$ZnSnS$_4$ as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study'',
Phys. Rev. B 79, 115126-1-8 (2009).

196.

A. Stroppa and G. Kresse,
``Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional'',
Phys. Rev. B 79, 201201(R)-1-4 (2009).

197.

C. Franchini, G. Kresse, and R. Podloucky,
``Polaronic Hole Trapping in Doped BaBiO$_3$'',
Phys. Rev. Lett. 102, 256402-1-4 (2009).

198.

J. Harl and G. Kresse,
``Accurate bulk properties from approximate many-body techniques'',
Phys. Rev. Lett. 103, 056401-1-4 (2009).

199.

Yoon-Suk Kim, Kerstin Hummer, and Georg Kresse,
``Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals'',
Phys. Rev. B 80, 035203-1-9 (2009).

200.

F. Bechstedt, F. Fuchs, and G. Kresse,
``Ab-initio theory of semiconductor band structures: New developments and progress'',
Phys. Status Solidi B 246, 1877-1892 (2009), editors choice.

Publications with [*] have not been peer reviewed.