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Index
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- 1
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S. Nosé,
J. Chem. Phys. 81, 511 (1984).
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S. Nosé,
Prog. Theor. Phys. Suppl. 103, 1 (1991).
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G. Kresse and J. Furthmüller,
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G. Kresse and J. Furthmüller,
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G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993).
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G. Kresse and J. Hafner,
Phys. Rev. B 48, 13115 (1993).
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G. Kresse, and J. Hafner,
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G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6 8245 (1994)
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T.A. Arias, M.C. Payne, J.D. Joannopoulos,
Phys. Rev. Lett. 69, 1077 (1992).
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M. Marsmann and G. Kresse,
in preperation.
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A. De Vita, PhD Thesis, Keele University 1992;
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SERC CCP9 Summer-School in Electronic Structure, Cambridge (1992);
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R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 2005.
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A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
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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).
- 52
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J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke,
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P.E. Blöchl,
Phys. Rev. B 50, 17953 (1994).
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D. Joubert and G. Kresse,
hopefully to be published at some point.
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G. Mills, H. Jonsson and G. K. Schenter,
Surface Science, 324, 305 (1995).
- 60
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H. Jonsson, G. Mills and K. W. Jacobsen,
`Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions',
in `Classical and Quantum Dynamics in Condensed Phase Simulations',
ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998).
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G. Henkelman and H. Jónsson,
`A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives',
J. Chem. Phys., 111, 7010 (1999).
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A. Heyden, A. T. Bell, and F. J. Keil,
`Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method',
J. Chem. Phys. 123, 224101 (2005).
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H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
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E. Darve, M. A. Wilson, and A. Pohorille,
Mol. Simul. 28, 113 (2002).
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Mol. Phys. 98, 773 (2000).
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J. Phys. Chem. B 109, 6676 (2005).
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D. Frenkel and B. Smit,
Understanding molecular simulation: from algorithms to applications,
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J. Chem. Phys., 115, 10282 (2001).
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C. Jarzynski,
Phys. Rev. Lett. 78, 2690 (1997).
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Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002).
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J. Phys. Chem. B 109, 6714 (2005).
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H. Oberhofer, C. Dellago, and P. L. Geissler,
J. Phys. Chem. B 109, 6902 (2005).
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Phys. Rev. Lett. 45, 1196 (1980).
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A. Rahman and N. Parrinello,
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J. Comp. Phys. 23, 327 (1977).
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G. M. Torrie and J. P. Valleau,
J. Comp. Phys. 23, 187 (1977).
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D. Toton, C. D. Lorenz, N. Rompotis, N. Martsinovich, and L. Kantorovich,
J. Phys.: Condens. Matter, 22, 074205 (2010).
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T. K. Woo, P. M. Margl, P. E. Blochl, and T. Ziegler,
J. Phys. Chem. B 101, 7877 (1997).
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Mod. Phys. 66, 899 (1994); R. Resta, in Berry Phase in Electronic Wavefunctions, Troisième Cycle de la Physique en Suisse Romande, Année Academique 1995-96, (1996).
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- 92
- 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).
- 93
- J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
- 94
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J. Heyd and G. E. Scuseria,
J. Chem. Phys. 121, 1187 (2004).
- 95
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J. Heyd, G. E. Scuseria, and M. Ernzerhof,
J. Chem. Phys. 124, 219906 (2006).
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D.M. Bylander and L. Kleinman,
Phys. Rev. B 41, 7868 (1990).
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S. Picozzi, A. Continenza, R. Asahi, W. Mannstadt, A.J. Freeman, W. Wolf, E. Wimmer,
and C.B. Geller,
Phys. Rev. B 61, 4677 (2000).
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- A. Seidl, A. Görling, P. Vogl, J.A. Majewski, and M. Levy,
Phys. Rev. B 53, 3764 (1996).
- 99
-
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).
- 100
-
J. Paier, M. Marsman, and G. Kresse,
``Why does the B3LYP HF/DFT hybrid functional fail for metals?'',
J. Chem. Phys. 127, 024103 (2007).
- 101
-
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).
- 102
-
K. Hummer, A. Grüneis, and G. Kresse,
``Structural and electronic properties of lead chalcogenides from first-principles'',
Phys. Rev. B 75, 195211 (2007).
- 103
-
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).
- 104
-
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.
- 105
-
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).
- 106
-
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).
- 107
-
R. Wahl, D. Vogtenhuber, and G. Kresse,
``SrTiO
and BaTiO
revisited using the projector augmented wave method:
The performance of hybrid and semilocal functionals'',
Phys. Rev. B 78, 104116-1-11 (2008).
- 108
-
M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt,
``Linear optical properties in the PAW methodology'',
Phys. Rev. B 73, 045112 (2006).
- 109
-
S. Baroni and R. Resta, Phys. Rev. B 33, 7017, (1986).
- 110
-
X. Wu, D. Vanderbilt, D.R. Hamann,
Phys. Rev. B 72, 035105 (2005).
- 111
-
M. Shishkin and G. Kresse,
``Implementation and performance of frequency-dependent
method within PAW framework'',
Phys. Rev. B 74, 035101 (2006).
- 112
-
M. Shishkin and G. Kresse,
``Self-consistent
calculations for semiconductors and insulators'',
Phys. Rev. B 75, 235102 (2007).
- 113
-
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).
- 114
-
M. Shishkin, M. Marsman, and G. Kresse,
``Accurate quasiparticle spectra from self-consistent GW with vertex corrections'',
Phys. Rev. Lett. 99, 246403 (2007).
- 115
-
F. Bruneval, N. Vast, and L. Reining,
Phys. Rev. B 74, 45102 (2006).
- 116
-
J. Harl and G. Kresse,
``Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theorem'',
Phys. Rev. B 77, 045136 (2008).
- 117
-
J. Harl and G. Kresse,
``Accurate Bulk Properties from Approximate Many-Body Techniques'',
Phys. Rev. Lett. 103, 056401 (2009).
- 118
-
J. Harl, L. Schimka, and G. Kresse,
``Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids'',
Phys. Rev. B 81, 115126 (2010).
- 119
-
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).
- 120
-
X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles,
``Towards extending the applicability of density functional theory to weakly bound systems'',
J. Chem. Phys. 115, 8748 (2001).
- 121
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S. Grimme,
``Semiempirical GGA-type density functional constructed with a long-range dispersion correction'',
J. Comp. Chem. 27, 1787 (2006).
- 122
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M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist,
Phys. Rev. Lett. 92, 246401 (2004).
- 123
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G. Román-Pérez, J. M. Soler,
Phys. Rev. Lett. 103, 096102 (2009).
- 124
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J. Klimeš, D. R. Bowler, and A. Michaelides,
J. Phys.: Cond. Matt. 22, 022201 (2010).
- 125
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K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth,
Phys. Rev. B 82, 081101 (2010).
- 126
-
J. Klimeš, D. R. Bowler, and A. Michaelides,
Phys. Rev. B 83, 195131 (2011).
- 127
-
L. Köhler and G. Kresse,
``Density functional study of CO on Rh(111)'',
Phys. Rev. B 70, 165405 (2004).
- 128
-
H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz,
Phys. Rev. B 57, 14690 (1998).
- 129
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P. Pyykkö, Mol. Phys. 106, 1965-1974 (2008),
online compilation: http://www.chem.helsinki.fi/ pyykko/Q2008.pdf
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P. E. Blöchl,
Phys. Rev. B 62, 6158 (2000).
- 131
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M. S. Bahramy, M. H. F. Sluiter, and Y. Kawazoe,
Phys. Rev. B 73, 045111 (2006).
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C.J. Pickard, F. Mauri,
Phys. Rev. B 63, 245101 (2001).
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J.R. Yates, C.J. Pickard, F. Mauri,
Phys. Rev. B 76, 024401 (2007).
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J. Mason,
Solid State Nucl. Magn. Reson. 2, 285 (1993).
- 135
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T. Gregor, F. Mauri, R. Car,
J. Chem. Phys. 111, 1815 (1999).
- 136
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J. Sun, M. Marsman, G. Csonka, A. Ruzsinszky, P. Hao, Y.-S. Kim., G. Kresse, and J. P. Perdew,
Phys. Rev. B 84, 035117 (2011).
- 137
-
Y. Zhao and D. G. Truhlar,
J. Chem. Phys. 125, 194101 (2006).
- 138
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A. D. Becke and E. R. Johnson,
J. Chem. Phys. 124, 221101 (2006).
- 139
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F. Tran and P. Blaha,
Phys. Rev. Lett. 102, 226401 (2009).
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at