polytypes",
}
+@Misc{talk2004,
+ title = "{Monte-Carlo-Simulation der Selbstorganisation
+ amorpher nonometrischer SiC$_x$-Ausscheidungen in
+ Silizium w{\"a}hrend C$^+$-Ionen-Implantation}",
+ author = "F. Zirkelbach and M. H{\"a}berlen and J. K. N. Lindner
+ and B. Stritzker",
+ year = "2004",
+ month = "02",
+ note = "AKF-Fr{\"u}hjahrstagung der DPG, Regensburg, 02/2004,
+ DS 1.4",
+}
+
+@Misc{talk2005,
+ title = "{Kinetik des Selbstorganisationsvorganges bei der
+ Bildung von SiC$_x$-Ausscheidungs-Arrays in
+ C$^+$-Ionen-implantierten Silizium}",
+ author = "F. Zirkelbach and M. H{\"a}berlen and J. K. N. Lindner
+ and B. Stritzker",
+ year = "2005",
+ month = "02",
+ note = "69. Jahrestagung der DPG, Berlin, 02/2005, DS 8.6",
+}
+
+@Misc{talk2008,
+ title = "Molecular dynamics simulation study of the silicon
+ carbide precipitation process",
+ author = "F. Zirkelbach and J. K. N. Lindner and K. Nordlund and
+ B. Stritzker",
+ year = "2008",
+ month = "01",
+ note = "72. Annual Meeting and DPG-Spring Meeting 2008,
+ Berlin, 01/2008, DS 42.2",
+}
+
+@Misc{poster2006,
+ title = "Monte Carlo simulation study of a selforganization
+ process leading to ordered precipitate structures",
+ author = "F. Zirkelbach and M. H{\"a}berlen and J. K. N. Lindner
+ and B. Stritzker",
+ year = "2006",
+ month = "09",
+ note = "IBMM 2006, Taormina (Sicily), 09/2006, M243",
+}
+
@Article{zirkelbach2007,
title = "Monte Carlo simulation study of a selforganisation
process leading to ordered precipitate structures",
processes involved in the silicon carbide transition.",
}
+@Article{zirkelbach12,
+ author = "F. Zirkelbach and B. Stritzker and K. Nordlund and W.
+ G. Schmidt and E. Rauls and J. K. N. Lindner",
+ title = "First-principles and empirical potential simulation
+ study of intrinsic and carbon-related defects in
+ silicon",
+ journal = "phys. status solidi (c)",
+ volume = "9",
+ number = "10-11",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1610-1642",
+ URL = "http://dx.doi.org/10.1002/pssc.201200198",
+ doi = "10.1002/pssc.201200198",
+ pages = "1968--1973",
+ keywords = "silicon, carbon, silicon carbide, defect formation,
+ defect migration, density functional theory, empirical
+ potential, molecular dynamics",
+ year = "2012",
+ abstract = "Results of atomistic simulations aimed at
+ understanding precipitation of the highly attractive
+ wide band gap semiconductor material silicon carbide in
+ silicon are presented. The study involves a systematic
+ investigation of intrinsic and carbon-related defects
+ as well as defect combinations and defect migration by
+ both, quantummechanical first-principles as well as
+ empirical potential methods. Comparing formation and
+ activation energies, ground-state structures of defects
+ and defect combinations as well as energetically
+ favorable agglomeration of defects are predicted.
+ Moreover, accurate ab initio calculations unveil
+ limitations of the analytical method based on a
+ Tersoff-like bond order potential. A work-around is
+ proposed in order to subsequently apply the highly
+ efficient technique on large structures not accessible
+ by first-principles methods. The outcome of both types
+ of simulation provides a basic microscopic
+ understanding of defect formation and structural
+ evolution particularly at non-equilibrium conditions
+ strongly deviated from the ground state as commonly
+ found in SiC growth processes. A possible precipitation
+ mechanism, which conforms well to experimental findings
+ and clarifies contradictory views present in the
+ literature is outlined (© 2012 WILEY-VCH Verlag GmbH \&
+ Co. KGaA, Weinheim)",
+}
+
+@Article{zirkelbach14,
+ author = "F. Zirkelbach and P.-Y. Prodhomme and P. Han and R.
+ Cherian and G. Bester",
+ title = "Large-scale Atomic Effective Pseudopotential Program
+ ({LATEPP}) including an efficient spin-orbit coupling
+ treatment in real space",
+ journal = "to be published",
+ year = "2014",
+ abstract = "Within the scheme of the {\em Large-scale Atomic
+ Effective Pseudopotential Program}, the Schr{\"o}dinger
+ equation of an electronic system is solved within an
+ effective single-particle approach. Although not
+ limited to, it focuses on the recently introduced
+ atomic effective pseudopotentials derived from screened
+ local effective crystal potentials as obtained from
+ self-consistent density functional theory calculations.
+ Plane waves are used to expand the wavefunctions. The
+ problem can be solved in both, real and reciprocal
+ space. Using atomic effective pseudopotentials, a
+ self-consistency cycle is not required, which
+ drastically reduces the computational effort.
+ Furthermore, without having to find a self-consistent
+ solution, which would require the determination of all
+ eigenstates, iterative solvers can be used to focus
+ only on a few eigenstates in the vicinity of a
+ reference energy, e.g.\ around the band gap of a
+ semiconductor. Hence, this approach is particularly
+ well suited for theoretical investigations of the
+ electronic structure of semiconductor nanostructures
+ consisting of up to several thousands of atoms.
+ Moreover, a novel and efficient real space treatment of
+ spin-orbit coupling within the pseudopotential
+ framework is proposed in this work allowing for a fully
+ relativistic description.",
+}
+
@Article{lindner95,
author = "J. K. N. Lindner and A. Frohnwieser and B.
Rauschenbach and B. Stritzker",
author = "Marvin L. Cohen and Volker Heine",
}
+@Book{delerue04,
+ title = "Nanostructures: Theory and Modelling",
+ author = "Christophe Delerue and Michel Lannoo",
+ year = "2004",
+ publisher = "Springer",
+}
+
+@Article{klimeck02,
+ title = "Development of a nanoelectronic 3-{D} ({NEMO} 3-{D})
+ simulator for multimillion atom simulations and its
+ application to alloyed quantum dots",
+ author = "Gerhard Klimeck and Fabiano Oyafuso and Timothy B
+ Boykin and R Chris Bowen and Paul von Allmen",
+ year = "2002",
+ journal = "Comput. Modeling Eng. Sci.",
+ volume = "3",
+ pages = "601",
+}
+
+@Article{klimeck07,
+ title = "Atomistic simulation of realistically sized
+ nanodevices using {NEMO} 3-{D}¿Part {I}: Models and
+ benchmarks",
+ author = "Gerhard Klimeck and Shaikh Shahid Ahmed and Hansang
+ Bae and Neerav Kharche and Steve Clark and Benjamin
+ Haley and Sunhee Lee and Maxim Naumov and Hoon Ryu and
+ Faisal Saied and others",
+ journal = "Electron Devices, IEEE Transactions on",
+ volume = "54",
+ number = "9",
+ pages = "2079--2089",
+ year = "2007",
+ publisher = "IEEE",
+}
+
@Article{hamann79,
title = "Norm-Conserving Pseudopotentials",
author = "D. R. Hamann and M. Schl{\"u}ter and C. Chiang",
@Article{zunger01,
author = "Alex Zunger",
title = "Pseudopotential Theory of Semiconductor Quantum Dots",
- journal = "physica status solidi (b)",
+ journal = "phys. status solidi (b)",
volume = "224",
number = "3",
publisher = "WILEY-VCH Verlag Berlin GmbH",
notes = "configuration-interaction method, ci",
}
+@Article{zunger02,
+ author = "Alex Zunger",
+ title = "On the Farsightedness (hyperopia) of the Standard k ·
+ p Model",
+ journal = "phys. status solidi (a)",
+ volume = "190",
+ number = "2",
+ publisher = "WILEY-VCH Verlag Berlin GmbH",
+ ISSN = "1521-396X",
+ URL = "http://dx.doi.org/10.1002/1521-396X(200204)190:2<467::AID-PSSA467>3.0.CO;2-4",
+ doi = "10.1002/1521-396X(200204)190:2<467::AID-PSSA467>3.0.CO;2-4",
+ pages = "467--475",
+ keywords = "73.20.At, 73.21.Cd, 73.21.La, 73.22.¿b, 78.20.Bh",
+ year = "2002",
+}
+
@Article{robertson90,
author = "I. J. Robertson and M. C. Payne",
title = "k-point sampling and the k.p method in pseudopotential
notes = "quamol, basis set, for planc",
}
+@Article{artacho91,
+ volume = "43",
+ journal = "Phys. Rev. A",
+ author = "Emilio Artacho and Lorenzo Mil\'ans del Bosch",
+ month = jun,
+ URL = "http://link.aps.org/doi/10.1103/PhysRevA.43.5770",
+ doi = "10.1103/PhysRevA.43.5770",
+ year = "1991",
+ title = "Nonorthogonal basis sets in quantum mechanics:
+ Representations and second quantization",
+ issue = "11",
+ publisher = "American Physical Society",
+ pages = "5770--5777",
+ notes = "non-orthogonal basis set",
+}
+
+@Article{artacho99,
+ author = "E. Artacho and D. Sánchez-Portal and P. Ordejón and
+ A. García and J. M. Soler",
+ title = "Linear-Scaling ab-initio Calculations for Large and
+ Complex Systems",
+ journal = "physica status solidi (b)",
+ volume = "215",
+ number = "1",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3951",
+ URL = "http://dx.doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0",
+ doi = "10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0",
+ pages = "809--817",
+ year = "1999",
+}
+
+@Article{loewdin50,
+ author = "Per-Olov L{\"{o}}wdin",
+ collaboration = "",
+ title = "On the Non-Orthogonality Problem Connected with the
+ Use of Atomic Wave Functions in the Theory of Molecules
+ and Crystals",
+ publisher = "AIP",
+ year = "1950",
+ journal = "The Journal of Chemical Physics",
+ volume = "18",
+ number = "3",
+ pages = "365--375",
+ URL = "http://link.aip.org/link/?JCP/18/365/1",
+ doi = "10.1063/1.1747632",
+ notes = "non orthogonal basis set",
+}
+
+@Article{loewdin68,
+ author = "Per-Olov Löwdin",
+ title = "Studies in perturbation theory {XIII}. Treatment of
+ constants of motion in resolvent method, partitioning
+ technique, and perturbation theory",
+ journal = "International Journal of Quantum Chemistry",
+ volume = "2",
+ number = "6",
+ publisher = "John Wiley & Sons, Inc.",
+ ISSN = "1097-461X",
+ URL = "http://dx.doi.org/10.1002/qua.560020612",
+ doi = "10.1002/qua.560020612",
+ pages = "867--931",
+ year = "1968",
+}
+
+@Article{chadi77,
+ volume = "16",
+ journal = "Phys. Rev. B",
+ author = "D. J. Chadi",
+ month = oct,
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.16.3572",
+ doi = "10.1103/PhysRevB.16.3572",
+ year = "1977",
+ title = "Localized-orbital description of wave functions and
+ energy bands in semiconductors",
+ issue = "8",
+ publisher = "American Physical Society",
+ pages = "3572--3578",
+ notes = "localized orbitals",
+}
+
+@Article{wigner33,
+ volume = "43",
+ journal = "Phys. Rev.",
+ author = "E. Wigner and F. Seitz",
+ month = may,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.43.804",
+ doi = "10.1103/PhysRev.43.804",
+ year = "1933",
+ title = "On the Constitution of Metallic Sodium",
+ issue = "10",
+ publisher = "American Physical Society",
+ pages = "804--810",
+ notes = "wigner seitz method",
+}
+
+@Article{herring40,
+ volume = "57",
+ journal = "Phys. Rev.",
+ author = "Conyers Herring",
+ month = jun,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.57.1169",
+ doi = "10.1103/PhysRev.57.1169",
+ year = "1940",
+ title = "A New Method for Calculating Wave Functions in
+ Crystals",
+ issue = "12",
+ publisher = "American Physical Society",
+ pages = "1169--1177",
+ notes = "orthogonalized plane wave method, opw",
+}
+
+@Article{slater53,
+ volume = "92",
+ journal = "Phys. Rev.",
+ author = "J. C. Slater",
+ month = nov,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.92.603",
+ doi = "10.1103/PhysRev.92.603",
+ year = "1953",
+ title = "An Augmented Plane Wave Method for the Periodic
+ Potential Problem",
+ issue = "3",
+ publisher = "American Physical Society",
+ pages = "603--608",
+ notes = "augmented plane wave method",
+}
+
+@Article{phillips59,
+ volume = "116",
+ journal = "Phys. Rev.",
+ author = "James C. Phillips and Leonard Kleinman",
+ month = oct,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.116.287",
+ doi = "10.1103/PhysRev.116.287",
+ year = "1959",
+ title = "New Method for Calculating Wave Functions in Crystals
+ and Molecules",
+ issue = "2",
+ publisher = "American Physical Society",
+ pages = "287--294",
+ notes = "pseudo potential",
+}
+
+@Article{austin62,
+ volume = "127",
+ journal = "Phys. Rev.",
+ author = "B. J. Austin and V. Heine and L. J. Sham",
+ month = jul,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.127.276",
+ doi = "10.1103/PhysRev.127.276",
+ year = "1962",
+ title = "General Theory of Pseudopotentials",
+ issue = "1",
+ publisher = "American Physical Society",
+ pages = "276--282",
+ notes = "most general form of pseudo potential",
+}
+
+@Article{gonze91,
+ volume = "44",
+ journal = "Phys. Rev. B",
+ author = "Xavier Gonze and Roland Stumpf and Matthias
+ Scheffler",
+ month = oct,
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.44.8503",
+ doi = "10.1103/PhysRevB.44.8503",
+ year = "1991",
+ title = "Analysis of separable potentials",
+ issue = "16",
+ publisher = "American Physical Society",
+ pages = "8503--8513",
+}
+
+@Article{gonze09,
+ title = "{ABINIT}: First-principles approach to material and
+ nanosystem properties",
+ journal = "Computer Physics Communications",
+ volume = "180",
+ number = "12",
+ pages = "2582--2615",
+ year = "2009",
+ ISSN = "0010-4655",
+ doi = "http://dx.doi.org/10.1016/j.cpc.2009.07.007",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0010465509002276",
+ author = "X. Gonze and B. Amadon and P.-M. Anglade and J.-M.
+ Beuken and F. Bottin and P. Boulanger and F. Bruneval
+ and D. Caliste and R. Caracas and M. Côté and T.
+ Deutsch and L. Genovese and Ph. Ghosez and M.
+ Giantomassi and S. Goedecker and D. R. Hamann and P.
+ Hermet and F. Jollet and G. Jomard and S. Leroux and M.
+ Mancini and S. Mazevet and M. J. T. Oliveira and G.
+ Onida and Y. Pouillon and T. Rangel and G.-M. Rignanese
+ and D. Sangalli and R. Shaltaf and M. Torrent and M. J.
+ Verstraete and G. Zerah and J. W. Zwanziger",
+}
+
+@Article{wannier37,
+ volume = "52",
+ journal = "Phys. Rev.",
+ author = "Gregory H. Wannier",
+ month = aug,
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.52.191",
+ doi = "10.1103/PhysRev.52.191",
+ year = "1937",
+ title = "The Structure of Electronic Excitation Levels in
+ Insulating Crystals",
+ issue = "3",
+ publisher = "American Physical Society",
+ pages = "191--197",
+}
+
+@Article{marzari97,
+ volume = "56",
+ journal = "Phys. Rev. B",
+ author = "Nicola Marzari and David Vanderbilt",
+ month = nov,
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.56.12847",
+ doi = "10.1103/PhysRevB.56.12847",
+ year = "1997",
+ title = "Maximally localized generalized Wannier functions for
+ composite energy bands",
+ issue = "20",
+ publisher = "American Physical Society",
+ pages = "12847--12865",
+ notes = "maximal general localized wannier orbitals",
+}
+
+@Article{dirac28,
+ author = "P. A. M. Dirac",
+ title = "The Quantum Theory of the Electron",
+ volume = "117",
+ number = "778",
+ pages = "610--624",
+ year = "1928",
+ doi = "10.1098/rspa.1928.0023",
+ URL = "http://rspa.royalsocietypublishing.org/content/117/778/610.short",
+ eprint = "http://rspa.royalsocietypublishing.org/content/117/778/610.full.pdf+html",
+ journal = "Proceedings of the Royal Society of London. Series A",
+ notes = "spin orbit origin, relativistic quantum theory",
+}
+
+@Article{kleinman80,
+ title = "Relativistic norm-conserving pseudopotential",
+ author = "Leonard Kleinman",
+ journal = "Phys. Rev. B",
+ volume = "21",
+ issue = "6",
+ pages = "2630--2631",
+ year = "1980",
+ month = mar,
+ doi = "10.1103/PhysRevB.21.2630",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.21.2630",
+ publisher = "American Physical Society",
+ notes = "first relativistic pseudopotential",
+}
+
+@Article{bachelet82,
+ title = "Relativistic norm-conserving pseudopotentials",
+ author = "Giovanni B. Bachelet and M. Schl{\"u}ter",
+ journal = "Phys. Rev. B",
+ volume = "25",
+ issue = "4",
+ pages = "2103--2108",
+ year = "1982",
+ month = feb,
+ doi = "10.1103/PhysRevB.25.2103",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.25.2103",
+ publisher = "American Physical Society",
+}
+
+@Article{hybertsen86,
+ title = "Spin-orbit splitting in semiconductors and insulators
+ from the \textit{ab initio} pseudopotential",
+ author = "Mark S. Hybertsen and Steven G. Louie",
+ journal = "Phys. Rev. B",
+ volume = "34",
+ issue = "4",
+ pages = "2920--2922",
+ year = "1986",
+ month = aug,
+ doi = "10.1103/PhysRevB.34.2920",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.34.2920",
+ publisher = "American Physical Society",
+ notes = "spin orbit pseudopotential formulation",
+}
+
+@Article{cardona88,
+ title = "Relativistic band structure and spin-orbit splitting
+ of zinc-blende-type semiconductors",
+ author = "M. Cardona and N. E. Christensen and G. Fasol",
+ journal = "Phys. Rev. B",
+ volume = "38",
+ issue = "3",
+ pages = "1806--1827",
+ year = "1988",
+ month = jul,
+ doi = "10.1103/PhysRevB.38.1806",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.38.1806",
+ publisher = "American Physical Society",
+ notes = "fully relativistic band structures of zinc blende
+ semiconductors",
+}
+
+@Article{hemstreet93,
+ title = "First-principles calculations of spin-orbit splittings
+ in solids using nonlocal separable pseudopotentials",
+ author = "L. A. Hemstreet and C. Y. Fong and J. S. Nelson",
+ journal = "Phys. Rev. B",
+ volume = "47",
+ issue = "8",
+ pages = "4238--4243",
+ year = "1993",
+ month = feb,
+ doi = "10.1103/PhysRevB.47.4238",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.47.4238",
+ publisher = "American Physical Society",
+}
+
+@Article{naveh07,
+ title = "Real-space pseudopotential method for spin-orbit
+ coupling within density functional theory",
+ author = "Doron Naveh and Leeor Kronik and Murilo L. Tiago and
+ James R. Chelikowsky",
+ journal = "Phys. Rev. B",
+ volume = "76",
+ issue = "15",
+ pages = "153407",
+ numpages = "4",
+ year = "2007",
+ month = oct,
+ doi = "10.1103/PhysRevB.76.153407",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.76.153407",
+ publisher = "American Physical Society",
+ notes = "real space spin orbit pseudopotential implementation",
+}
+
+@Article{verstraete08,
+ title = "Density functional perturbation theory with spin-orbit
+ coupling: Phonon band structure of lead",
+ author = "Matthieu J. Verstraete and Marc Torrent and
+ Fran\mbox{\c{c}}ois Jollet and Gilles Z\'erah and
+ Xavier Gonze",
+ journal = "Phys. Rev. B",
+ volume = "78",
+ issue = "4",
+ pages = "045119",
+ numpages = "9",
+ year = "2008",
+ month = jul,
+ doi = "10.1103/PhysRevB.78.045119",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.78.045119",
+ publisher = "American Physical Society",
+}
+
+@Article{cuadrado12,
+ author = "R. Cuadrado and J. I. Cerdá",
+ title = "Fully relativistic pseudopotential formalism under an
+ atomic orbital basis: spin-orbit splittings and
+ magnetic anisotropies",
+ journal = "Journal of Physics: Condensed Matter",
+ volume = "24",
+ number = "8",
+ pages = "086005",
+ URL = "http://stacks.iop.org/0953-8984/24/i=8/a=086005",
+ year = "2012",
+}
+
+@Article{canning00,
+ title = "Parallel Empirical Pseudopotential Electronic
+ Structure Calculations for Million Atom Systems",
+ journal = "Journal of Computational Physics",
+ volume = "160",
+ number = "1",
+ pages = "29--41",
+ year = "2000",
+ note = "",
+ ISSN = "0021-9991",
+ doi = "http://dx.doi.org/10.1006/jcph.2000.6440",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0021999100964404",
+ author = "A. Canning and L. W. Wang and A. Williamson and A.
+ Zunger",
+}
+
+@Article{oliveira08,
+ title = "Generating relativistic pseudo-potentials with
+ explicit incorporation of semi-core states using {APE},
+ the Atomic Pseudo-potentials Engine",
+ journal = "Computer Physics Communications",
+ volume = "178",
+ number = "7",
+ pages = "524--534",
+ year = "2008",
+ note = "",
+ ISSN = "0010-4655",
+ doi = "http://dx.doi.org/10.1016/j.cpc.2007.11.003",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0010465507004651",
+ author = "Micael J. T. Oliveira and Fernando Nogueira",
+ keywords = "Pseudo-potential",
+ keywords = "Electronic structure",
+ keywords = "Density functional",
+}
+
+@Article{fornberg88,
+ author = "Bengt Fornberg",
+ title = "Generation of finite difference formulas on
+ arbitrarily spaced grids",
+ journal = "Math. Comp.",
+ volume = "51",
+ number = "",
+ pages = "699--706",
+ year = "1988",
+ doi = "http://dx.doi.org/10.1090/S0025-5718-1988-0935077-",
+ URL = "http://dx.doi.org/10.1090/S0025-5718-1988-0935077-",
+}
+
+@Article{fornberg94,
+ author = "Bengt Fornberg and David M. Sloan",
+ title = "A review of pseudospectral methods for solving partial
+ differential equations",
+ journal = "Acta Numerica",
+ volume = "3",
+ number = "",
+ pages = "203--267",
+ year = "1994",
+ doi = "10.1017/S0962492900002440",
+ URL = "http://dx.doi.org/10.1017/S0962492900002440",
+}
+
+@Article{urbaszek03,
+ title = "Fine Structure of Highly Charged Excitons in
+ Semiconductor Quantum Dots",
+ author = "B. Urbaszek and R. J. Warburton and K. Karrai and B.
+ D. Gerardot and P. M. Petroff and J. M. Garcia",
+ journal = "Phys. Rev. Lett.",
+ volume = "90",
+ issue = "24",
+ pages = "247403",
+ numpages = "4",
+ year = "2003",
+ month = jun,
+ doi = "10.1103/PhysRevLett.90.247403",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.90.247403",
+ publisher = "American Physical Society",
+}
+
+@Article{dekel98,
+ title = "Multiexciton Spectroscopy of a Single Self-Assembled
+ Quantum Dot",
+ author = "E. Dekel and D. Gershoni and E. Ehrenfreund and D.
+ Spektor and J. M. Garcia and P. M. Petroff",
+ journal = "Phys. Rev. Lett.",
+ volume = "80",
+ issue = "22",
+ pages = "4991--4994",
+ year = "1998",
+ month = jun,
+ doi = "10.1103/PhysRevLett.80.4991",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.80.4991",
+ publisher = "American Physical Society",
+}
+
+@Article{bayer02,
+ title = "Fine structure of neutral and charged excitons in
+ self-assembled In(Ga)As/(Al)GaAs quantum dots",
+ author = "M. Bayer and G. Ortner and O. Stern and A. Kuther and
+ A. A. Gorbunov and A. Forchel and P. Hawrylak and S.
+ Fafard and K. Hinzer and T. L. Reinecke and S. N. Walck
+ and J. P. Reithmaier and F. Klopf and F. Sch{\"a}fer",
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+ volume = "65",
+ issue = "19",
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+ numpages = "23",
+ year = "2002",
+ month = may,
+ doi = "10.1103/PhysRevB.65.195315",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.65.195315",
+ publisher = "American Physical Society",
+}
+
+@Article{bayer99,
+ title = "Electron and Hole $\mathit{g}$ Factors and Exchange
+ Interaction from Studies of the Exciton Fine Structure
+ in
+ ${\mathrm{In}}_{0.60}{\mathrm{Ga}}_{0.40}\mathrm{As}$
+ Quantum Dots",
+ author = "M. Bayer and A. Kuther and A. Forchel and A. Gorbunov
+ and V. B. Timofeev and F. Sch{\"a}fer and J. P.
+ Reithmaier and T. L. Reinecke and S. N. Walck",
+ journal = "Phys. Rev. Lett.",
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+ doi = "10.1103/PhysRevLett.82.1748",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.82.1748",
+ publisher = "American Physical Society",
+}
+
+@Article{loss98,
+ title = "Quantum computation with quantum dots",
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+ doi = "10.1103/PhysRevA.57.120",
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+ publisher = "American Physical Society",
+}
+
+@Article{schaller04,
+ title = "High Efficiency Carrier Multiplication in PbSe
+ Nanocrystals: Implications for Solar Energy
+ Conversion",
+ author = "R. D. Schaller and V. I. Klimov",
+ journal = "Phys. Rev. Lett.",
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+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.92.186601",
+ publisher = "American Physical Society",
+}
+
+@Article{cardenas12,
+ title = "Atomic effective pseudopotentials for semiconductors",
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+ month = sep,
+ doi = "10.1103/PhysRevB.86.115332",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.86.115332",
+ publisher = "American Physical Society",
+}
+
+@Misc{aep12,
+ title = "Atomic effective pseudopotentials for semiconductors",
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+ year = "2012",
+ month = sep,
+ URL = "http://www.fkf.mpg.de/bester/downloads/downloads.html",
+ eprint = "http://www.fkf.mpg.de/bester/downloads/downloads.html",
+}
+
+@Article{bester05,
+ title = "Cylindrically shaped zinc-blende semiconductor quantum
+ dots do not have cylindrical symmetry:\quad{}Atomistic
+ symmetry, atomic relaxation, and piezoelectric
+ effects",
+ author = "Gabriel Bester and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "71",
+ issue = "4",
+ pages = "045318",
+ numpages = "12",
+ year = "2005",
+ month = jan,
+ doi = "10.1103/PhysRevB.71.045318",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.71.045318",
+ publisher = "American Physical Society",
+}
+
+@Article{bester09,
+ author = "Gabriel Bester",
+ title = "Electronic excitations in nanostructures: an empirical
+ pseudopotential based approach",
+ journal = "Journal of Physics: Condensed Matter",
+ volume = "21",
+ number = "2",
+ pages = "023202",
+ URL = "http://stacks.iop.org/0953-8984/21/i=2/a=023202",
+ year = "2009",
+}
+
+@Article{cohen66,
+ title = "Band Structures and Pseudopotential Form Factors for
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+ Structures",
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+ month = jan,
+ doi = "10.1103/PhysRev.141.789",
+ URL = "http://link.aps.org/doi/10.1103/PhysRev.141.789",
+ publisher = "American Physical Society",
+}
+
+@Article{maeder94,
+ title = "Empirical atomic pseudopotentials for AlAs/GaAs
+ superlattices, alloys, and nanostructures",
+ author = "Kurt A. M{\"a}der and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "50",
+ issue = "23",
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+ month = dec,
+ doi = "10.1103/PhysRevB.50.17393",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.50.17393",
+ publisher = "American Physical Society",
+}
+
+@Article{wang94_2,
+ author = "Lin Wang Wang and Alex Zunger",
+ title = "Electronic Structure Pseudopotential Calculations of
+ Large (.apprx.1000 Atoms) Si Quantum Dots",
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+ volume = "98",
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+ year = "1994",
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+ URL = "http://pubs.acs.org/doi/abs/10.1021/j100059a032",
+ eprint = "http://pubs.acs.org/doi/pdf/10.1021/j100059a032",
+}
+
+@Article{wang95,
+ title = "Local-density-derived semiempirical pseudopotentials",
+ author = "Lin-Wang Wang and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "51",
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+ month = jun,
+ doi = "10.1103/PhysRevB.51.17398",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.51.17398",
+ publisher = "American Physical Society",
+}
+
+@Article{wang99,
+ title = "Linear combination of bulk bands method for
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+ strained nanostructures",
+ author = "Lin-Wang Wang and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "59",
+ issue = "24",
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+ month = jun,
+ doi = "10.1103/PhysRevB.59.15806",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.59.15806",
+ publisher = "American Physical Society",
+}
+
+@Article{franceschetti99,
+ title = "Many-body pseudopotential theory of excitons in In{P}
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+ issue = "3",
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+ doi = "10.1103/PhysRevB.60.1819",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.60.1819",
+ publisher = "American Physical Society",
+}
+
+@Article{wang94,
+ author = "Lin-Wang Wang and Alex Zunger",
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+ publisher = "AIP",
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+ journal = "The Journal of Chemical Physics",
+ volume = "100",
+ number = "3",
+ pages = "2394--2397",
+ keywords = "SCHROEDINGER EQUATION; SILICON; ONEDIMENSIONAL
+ CALCULATIONS; USES; ENERGY LEVELS; EIGENVALUES;
+ ELECTRONIC STRUCTURE; CALCULATION METHODS; PLANE WAVES;
+ PSEUDOPOTENTIAL",
+ URL = "http://link.aip.org/link/?JCP/100/2394/1",
+ doi = "10.1063/1.466486",
+}
+
+@Article{jacobi1845,
+ author = "C. G. J. Jacobi",
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+ journal = "Astronom. Nachr.",
+ volume = "22",
+ number = "20",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3994",
+ URL = "http://dx.doi.org/10.1002/asna.18450222002",
+ doi = "10.1002/asna.18450222002",
+ pages = "297--306",
+ year = "1845",
+}
+
+@Article{jacobi1846,
+ author = "C. G. J. Jacobi",
+ title = "{\"U}ber ein leichtes Verfahren die in der Theorie der
+ {S}{\"a}cularst{\"o}rungen vorkommenden Gleichungen
+ numerisch aufzul{\"o}sen",
+ journal = "J. Reine und Angew. Math.",
+ volume = "1846",
+ number = "30",
+ URL = "http://www.degruyter.com/view/j/crll.1846.issue-30/crll.1846.30.51/crll.1846.30.51.xml",
+ doi = "doi:10.1515/crll.1846.30.51",
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+ year = "1846",
+}
+
+@Article{sleijpen96,
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+ title = "A Jacobi--Davidson Iteration Method for Linear
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+ journal = "SIAM Journal on Matrix Analysis and Applications",
+ volume = "17",
+ number = "2",
+ pages = "401--425",
+ year = "1996",
+ doi = "10.1137/S0895479894270427",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/S0895479894270427",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/S0895479894270427",
+}
+
+@Article{sleijpen00,
+ author = "G. Sleijpen and H. {Van der Vorst}",
+ title = "A Jacobi--Davidson Iteration Method for Linear
+ Eigenvalue Problems",
+ journal = "SIAM Review",
+ volume = "42",
+ number = "2",
+ pages = "267--293",
+ year = "2000",
+ doi = "10.1137/S0036144599363084",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/S0036144599363084",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/S0036144599363084",
+}
+
+@Article{morgan91,
+ title = "Computing interior eigenvalues of large matrices",
+ journal = "Linear Algebra and its Applications",
+ volume = "154--156",
+ number = "0",
+ pages = "289--309",
+ year = "1991",
+ note = "",
+ ISSN = "0024-3795",
+ doi = "http://dx.doi.org/10.1016/0024-3795(91)90381-6",
+ URL = "http://www.sciencedirect.com/science/article/pii/0024379591903816",
+ author = "Ronald B. Morgan",
+}
+
+@Article{sorensen92,
+ author = "D. Sorensen",
+ title = "Implicit Application of Polynomial Filters in a k-Step
+ Arnoldi Method",
+ journal = "SIAM Journal on Matrix Analysis and Applications",
+ volume = "13",
+ number = "1",
+ pages = "357--385",
+ year = "1992",
+ doi = "10.1137/0613025",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/0613025",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/0613025",
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+
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+ {van der Vorst}",
+ title = "Approximate solutions and eigenvalue bounds from
+ Krylov subspaces",
+ journal = "Numerical Linear Algebra with Applications",
+ volume = "2",
+ number = "2",
+ publisher = "John Wiley & Sons, Ltd",
+ ISSN = "1099-1506",
+ URL = "http://dx.doi.org/10.1002/nla.1680020205",
+ doi = "10.1002/nla.1680020205",
+ pages = "115--133",
+ keywords = "Krylov subspace, Lanczos process, symmetric matrix,
+ conjugate gradients, minimum residual, Lehmann
+ intervals",
+ year = "1995",
+}
+
+@Book{lehoucq98,
+ title = "Arpack User's Guide: Solution of Large-Scale
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+ author = "R Richard B Lehoucq and D Danny C Sorensen and
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+ volume = "6",
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+ publisher = "Siam",
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+
+@Article{luo08,
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+ author = "Jun-Wei Luo and Alberto Franceschetti and Alex
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+ volume = "78",
+ issue = "3",
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+ month = jul,
+ doi = "10.1103/PhysRevB.78.035306",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.78.035306",
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+
+@Misc{openmp08,
+ author = "{OpenMP Architecture Review Board}",
+ title = "{OpenMP} Application Program Interface Version 3.0",
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+}
+
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+ title = "{LAPACK} Users' Guide",
+ publisher = "Society for Industrial and Applied Mathematics",
+ year = "1999",
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+ pages = "324--325",
+ month = sep,
+ year = "1979",
+ CODEN = "ACMSCU",
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+ URL = "http://doi.acm.org/10.1145/355841.355848",
+}
+
+@Article{hartwigsen98,
+ title = "Relativistic separable dual-space Gaussian
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+ author = "C. Hartwigsen and S. Goedecker and J. Hutter",
+ journal = "Phys. Rev. B",
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+ issue = "7",
+ pages = "3641--3662",
+ year = "1998",
+ month = aug,
+ doi = "10.1103/PhysRevB.58.3641",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.58.3641",
+ publisher = "American Physical Society",
+}
+
+@InProceedings{frigo98,
+ author = "M. Frigo and S. G. Johnson",
+ booktitle = "Acoustics, Speech and Signal Processing, 1998.
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+ year = "1998",
+ month = may,
+ volume = "3",
+ number = "",
+ pages = "1381--1384",
+ keywords = "DFT;FFT;FFTW;adaptive FFT program;adaptive software
+ architecture;computer architecture;fast
+ algorithm;floating-point operations;memory
+ hierarchy;performance;processor
+ pipeline;self-optimizing approach;adaptive
+ systems;discrete Fourier transforms;fast Fourier
+ transforms;mathematics computing;",
+ doi = "10.1109/ICASSP.1998.681704",
+ ISSN = "1520-6149",
+}
+
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+ volume = "93",
+ number = "2",
+ pages = "216--231",
+ keywords = "DFT algorithm;FFTW3 design;FFTW3 version;cosine
+ transforms;discrete Fourier transform;hand optimized
+ libraries;machine specific single instruction;multiple
+ data instructions;sine transforms;software
+ structure;discrete Fourier transforms;discrete cosine
+ transforms;mathematics computing;optimising
+ compilers;parallel programming;software libraries;",
+ doi = "10.1109/JPROC.2004.840301",
+ ISSN = "0018-9219",
+}
+
+@InCollection{takahashi10,
+ author = "Daisuke Takahashi",
+ affiliation = "Graduate School of Systems and Information
+ Engineering, University of Tsukuba, 1-1-1 Tennodai,
+ Tsukuba, Ibaraki, 305-8573 Japan",
+ title = "An Implementation of Parallel 3-{D} {FFT} with 2-{D}
+ Decomposition on a Massively Parallel Cluster of
+ Multi-core Processors",
+ booktitle = "Parallel Processing and Applied Mathematics",
+ series = "Lecture Notes in Computer Science",
+ editor = "Roman Wyrzykowski and Jack Dongarra and Konrad
+ Karczewski and Jerzy Wasniewski",
+ publisher = "Springer Berlin / Heidelberg",
+ ISBN = "978-3-642-14389-2",
+ keyword = "Computer Science",
+ pages = "606--614",
+ volume = "6067",
+ URL = "http://dx.doi.org/10.1007/978-3-642-14390-8_63",
+ year = "2010",
+}
+
+@Misc{ffte11,
+ title = "{FFTE}: {A} Fast Fourier Transform Package",
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+ year = "2011",
+ month = nov,
+ URL = "http://www.ffte.jp/",
+ eprint = "http://www.ffte.jp/",
+}
+
+@Article{kane05,
+ title = "Quantum Spin Hall Effect in Graphene",
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+ numpages = "4",
+ year = "2005",
+ month = nov,
+ doi = "10.1103/PhysRevLett.95.226801",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.95.226801",
+ publisher = "American Physical Society",
+}
+
+@Article{kane05_2,
+ title = "${Z}_{2}$ Topological Order and the Quantum Spin Hall
+ Effect",
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+ journal = "Phys. Rev. Lett.",
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+ month = sep,
+ doi = "10.1103/PhysRevLett.95.146802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.95.146802",
+ publisher = "American Physical Society",
+}
+
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+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.75.121306",
+ publisher = "American Physical Society",
+}
+
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+ author = "Markus K{\"o}nig and Steffen Wiedmann and Christoph
+ Br{\"u}ne and Andreas Roth and Hartmut Buhmann and
+ Laurens W. Molenkamp and Xiao-Liang Qi and Shou-Cheng
+ Zhang",
+ title = "Quantum Spin Hall Insulator State in HgTe Quantum
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+ volume = "318",
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+ doi = "10.1126/science.1148047",
+ URL = "http://www.sciencemag.org/content/318/5851/766.abstract",
+ eprint = "http://www.sciencemag.org/content/318/5851/766.full.pdf",
+ journal = "Science",
+}
+
+@Article{bernevig06,
+ author = "B. Andrei Bernevig and Taylor L. Hughes and Shou-Cheng
+ Zhang",
+ title = "Quantum Spin Hall Effect and Topological Phase
+ Transition in HgTe Quantum Wells",
+ volume = "314",
+ number = "5806",
+ pages = "1757--1761",
+ year = "2006",
+ doi = "10.1126/science.1133734",
+ URL = "http://www.sciencemag.org/content/314/5806/1757.abstract",
+ eprint = "http://www.sciencemag.org/content/314/5806/1757.full.pdf",
+ journal = "Science",
+}
+
+@Article{barnevig06_2,
+ title = "Quantum Spin Hall Effect",
+ author = "B. Andrei Bernevig and Shou-Cheng Zhang",
+ journal = "Phys. Rev. Lett.",
+ volume = "96",
+ issue = "10",
+ pages = "106802",
+ numpages = "4",
+ year = "2006",
+ month = mar,
+ doi = "10.1103/PhysRevLett.96.106802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.96.106802",
+ publisher = "American Physical Society",
+}
+
+@Article{hasan10,
+ title = "\textit{Colloquium} : Topological insulators",
+ author = "M. Z. Hasan and C. L. Kane",
+ journal = "Rev. Mod. Phys.",
+ volume = "82",
+ issue = "4",
+ pages = "3045--3067",
+ year = "2010",
+ month = nov,
+ doi = "10.1103/RevModPhys.82.3045",
+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.82.3045",
+ publisher = "American Physical Society",
+}
+
+@Article{fu07,
+ title = "Topological insulators with inversion symmetry",
+ author = "Liang Fu and C. L. Kane",
+ journal = "Phys. Rev. B",
+ volume = "76",
+ issue = "4",
+ pages = "045302",
+ numpages = "17",
+ year = "2007",
+ month = jul,
+ doi = "10.1103/PhysRevB.76.045302",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.76.045302",
+ publisher = "American Physical Society",
+}
+
+@Article{fu11,
+ title = "Topological Crystalline Insulators",
+ author = "Liang Fu",
+ journal = "Phys. Rev. Lett.",
+ volume = "106",
+ issue = "10",
+ pages = "106802",
+ numpages = "4",
+ year = "2011",
+ month = mar,
+ doi = "10.1103/PhysRevLett.106.106802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.106.106802",
+ publisher = "American Physical Society",
+ notes = "topological insulator without spin-orbit coupling",
+}
+
+@Article{luo10,
+ title = "Design Principles and Coupling Mechanisms in the 2{D}
+ Quantum Well Topological Insulator
+ $\mathrm{HgTe}/\mathrm{CdTe}$",
+ author = "Jun-Wei Luo and Alex Zunger",
+ journal = "Phys. Rev. Lett.",
+ volume = "105",
+ issue = "17",
+ pages = "176805",
+ numpages = "4",
+ year = "2010",
+ month = oct,
+ doi = "10.1103/PhysRevLett.105.176805",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.105.176805",
+ publisher = "American Physical Society",
+ notes = "zunger topological insulator",
+}
+
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+ title = "Discovery of a Novel Linear-in-$k$ Spin Splitting for
+ Holes in the 2{D} $\mathrm{GaAs}/\mathrm{AlAs}$
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+ author = "Jun-Wei Luo and Athanasios N. Chantis and Mark van
+ Schilfgaarde and Gabriel Bester and Alex Zunger",
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+ month = feb,
+ doi = "10.1103/PhysRevLett.104.066405",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.104.066405",
+ publisher = "American Physical Society",
+}
+
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+ eprint = "http://pubs.acs.org/doi/pdf/10.1021/nl304583m",
+}
+
+@Article{bryant03,
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+ publisher = "American Physical Society",
+}
+
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+
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+
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+
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+ title = "{PARSEC} - the pseudopotential algorithm for
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+
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+
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+
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+
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+ publisher = "American Physical Society",
+}
+
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+ publisher = "American Physical Society",
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+
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+ title = "The {GW} method",
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+
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+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.74.601",
+}
+
+@Article{georges96,
+ title = "Dynamical mean-field theory of strongly correlated
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+ publisher = "American Physical Society",
+ doi = "10.1103/RevModPhys.68.13",
+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.68.13",
+}
+
+@Article{kotilar06,
+ title = "Electronic structure calculations with dynamical
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+ Oudovenko and O. Parcollet and C. A. Marianetti",
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+ publisher = "American Physical Society",
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+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.78.865",
+}
projects / lectures / latex.git / blobdiff