% This file was created with JabRef 2.5.
% Encoding: ISO8859_1

@ARTICLE{Blochl1994,
  author = {P. E. Bl{\"o}chl},
  title = {Projector augmented-wave method},
  journal = {Physical Review B},
  year = {1994},
  volume = {50},
  pages = {17953--17979},
  number = {24},
  month = {Dec},
  doi = {10.1103/PhysRevB.50.17953},
  numpages = {26},
  publisher = {American Physical Society},
  review = {The original PAW paper.}
}

@ARTICLE{Blochl2003,
  author = {P. E. Bl{\"o}chl and C. J. F{\"o}rst and J. Schimpl},
  title = {Projector Augmented Wave Method: ab-initio molecular dynamics with
	full wave functions},
  journal = {Bulletin of Materials Science},
  year = {2003},
  volume = {26},
  pages = {33--41},
  review = {Review of the PAW method by Bl{\"o}chl and coworkers. Easier to read
	than the original.}
}

@ARTICLE{Dudarev1998,
  author = {Dudarev, S. L. and Botton, G. A. and Savrasov, S. Y. and Humphreys,
	C. J. and Sutton, A. P.},
  title = {Electron-energy-loss spectra and the structural stability of nickel
	oxide: An LSDA+U study},
  journal = {Phys. Rev. B},
  year = {1998},
  volume = {57},
  pages = {1505--1509},
  number = {3},
  month = {Jan},
  doi = {10.1103/PhysRevB.57.1505},
  numpages = {4},
  publisher = {American Physical Society}
}

@ARTICLE{Ferretti2007,
  author = {A Ferretti and A Calzolari and B Bonferroni and R Di Felice},
  title = {Maximally localized Wannier functions constructed from projector-augmented
	waves or ultrasoft pseudopotentials},
  journal = {Journal of Physics: Condensed Matter},
  year = {2007},
  volume = {19},
  pages = {036215 (16pp)},
  number = {3},
  abstract = {We report a theoretical scheme that enables the calculation of maximally
	localized Wannier functions within the formalism of projector-augmented
	waves (PAW), which also includes the ultrasoft pseudopotential (USPP)
	approach. We give a description of the basic underlying formalism
	and explicitly write out all the required matrix elements using the
	common ingredients of the PAW/USPP theory. We report an implementation
	of the method in a form suitable for accepting the input electronic
	structure from USPP plane-wave DFT simulations. We apply the method
	to the calculation of Wannier functions, dipole moments and spontaneous
	polarizations for a range of test cases. A comparison with norm-conserving
	pseudopotentials is reported as a benchmark.},
  doi = {10.1088/0953-8984/19/3/036215},
  url = {http://stacks.iop.org/0953-8984/19/036215}
}

@ARTICLE{Gorling1994,
  author = {A. G\"orling and M. Levy},
  title = {Exact Kohn-Sham scheme based on perturbation theory},
  journal = PRA,
  year = {1994},
  volume = {50},
  pages = {196--204},
  review = {Scheme for doing exact xc}
}

@ARTICLE{Kummel2003,
  author = {S. K\"ummel and J. P. Perdew},
  title = {Simple Iterative Construction of the Optimized Effective Potential
	for Orbital Functionals, Including Exact Exchange},
  journal = PRL,
  year = {2003},
  volume = {90},
  pages = {043004},
  review = {Iterate from KLI to OEP: short}
}

@ARTICLE{Kresse1999,
  author = {G. Kresse and D. Joubert},
  title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
  journal = {Physical Review B},
  year = {1999},
  volume = {59},
  pages = {1758--1775},
  month = {Jan},
  abstract = {The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials
	and Blchl's projector augmented wave (PAW) method is derived. It
	is shown that the total energy functional for US pseudopotentials
	can be obtained by linearization of two terms in a slightly modified
	PAW total energy functional. The Hamilton operator, the forces, and
	the stress tensor are derived for this modified PAW functional. A
	simple way to implement the PAW method in existing plane-wave codes
	supporting US pseudopotentials is pointed out. In addition, critical
	tests are presented to compare the accuracy and efficiency of the
	PAW and the US pseudopotential method with relaxed core all electron
	methods. These tests include small molecules (H2, H2O, Li2, N2, F2,
	BF3, SiF4) and several bulk systems (diamond, Si, V, Li, Ca, CaF2,
	Fe, Co, Ni). Particular attention is paid to the bulk properties
	and magnetic energies of Fe, Co, and Ni.},
  doi = {10.1103/PhysRevB.59.1758},
  numpages = {17},
  publisher = {American Physical Society},
  review = {From USPP to PAW}
}

@ARTICLE{Marsman2006,
  author = {M. Marsman and G. Kresse},
  title = {Relaxed core projector-augmented-wave method},
  journal = {The Journal of Chemical Physics},
  year = {2006},
  volume = {125},
  pages = {104101},
  number = {10},
  eid = {104101},
  doi = {10.1063/1.2338035},
  keywords = {density functional theory; SCF calculations},
  numpages = {12},
  publisher = {AIP},
  url = {http://link.aip.org/link/?JCP/125/104101/1}
}

@ARTICLE{Paier2005,
  author = {Joachim Paier and Robin Hirschl and Martijn Marsman and Georg Kresse},
  title = {The Perdew--Burke--Ernzerhof exchange-correlation functional applied
	to the G2-1 test set using a plane-wave basis set},
  journal = {The Journal of Chemical Physics},
  year = {2005},
  volume = {122},
  pages = {234102},
  number = {23},
  eid = {234102},
  doi = {10.1063/1.1926272},
  keywords = {molecular configurations; dissociation energies; ab initio calculations;
	electron correlations},
  numpages = {13},
  publisher = {AIP},
  review = {Implementation of exact exchange in VASP, (PAW program), and very
	large test on molecular systems.},
  url = {http://link.aip.org/link/?JCP/122/234102/1}
}

@ARTICLE{Rohrbach2004,
  author = {Rohrbach, A. and Hafner, J. and Kresse, G.},
  title = {Molecular adsorption on the surface of strongly correlated transition-metal
	oxides: A case study for CO/NiO(100)},
  journal = {Physical Review B},
  year = {2004},
  volume = {69},
  pages = {075413},
  number = {7},
  month = {Feb},
  doi = {10.1103/PhysRevB.69.075413},
  numpages = {13},
  publisher = {American Physical Society}
}

@Article{Rostgaard2010,
  title = {Fully self-consistent GW calculations for molecules},
  author = {Rostgaard, C.  and Jacobsen, K. W. and Thygesen, K. S.},
  journal = {Phys. Rev. B},
  volume = {81},
  number = {8},
  pages = {085103},
  numpages = {10},
  year = {2010},
  month = {Feb},
  doi = {10.1103/PhysRevB.81.085103},
  publisher = {American Physical Society}
}

@ARTICLE{Tang2009,
  author = {W Tang and E Sanville and G Henkelman},
  title = {A grid-based Bader analysis algorithm without lattice bias},
  journal = {Journal of Physics: Condensed Matter},
  year = {2009},
  volume = {21},
  pages = {084204 (7pp)},
  number = {8},
  abstract = {A computational method for partitioning a charge density grid into
	Bader volumes is presented which is efficient, robust, and scales
	linearly with the number of grid points. The partitioning algorithm
	follows the steepest ascent paths along the charge density gradient
	from grid point to grid point until a charge density maximum is reached.
	In this paper, we describe how accurate off-lattice ascent paths
	can be represented with respect to the grid points. This improvement
	maintains the efficient linear scaling of an earlier version of the
	algorithm, and eliminates a tendency for the Bader surfaces to be
	aligned along the grid directions. As the algorithm assigns grid
	points to charge density maxima, subsequent paths are terminated
	when they reach previously assigned grid points. It is this grid-based
	approach which gives the algorithm its efficiency, and allows for
	the analysis of the large grids generated from plane-wave-based density
	functional theory calculations.},
  pdf = {Tang2009.pdf},
  url = {http://stacks.iop.org/0953-8984/21/084204}
}

@ARTICLE{Thygesen2005,
  author = {Thygesen, K. S. and Hansen, L. B. and Jacobsen, K. W.},
  title = {Partly occupied Wannier functions: Construction and applications},
  journal = {Physical Review B},
  year = {2005},
  volume = {72},
  pages = {125119},
  number = {12},
  month = sep,
  abstract = {We have developed a practical scheme to construct partly occupied,
	maximally localized Wannier functions (WFs) for a wide range of systems.
	We explain and demonstrate how the inclusion of selected unoccupied
	states in the definition of the WFs can improve both their localization
	and symmetry properties. A systematic selection of the relevant unoccupied
	states is achieved by minimizing the spread of the resulting WFs.
	The method is applied to a silicon cluster, a copper crystal, and
	a Cu(100) surface with nitrogen adsorbed. In all cases we demonstrate
	the existence of a set of WFs with particularly good localization
	and symmetry properties, and we show that this set of WFs is characterized
	by a maximal average localization.}
}

@ARTICLE{Walter2008,
  author = {Michael Walter and Hannu H{\"a}kkinen and Lauri Lehtovaara and Martti
	Puska and Jussi Enkovaara and Carsten Rostgaard and Jens J{\o}rgen
	Mortensen},
  title = {Time-dependent density-functional theory in the projector augmented-wave
	method},
  journal = {The Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  pages = {244101},
  number = {24},
  eid = {244101},
  doi = {10.1063/1.2943138},
  keywords = {density functional theory; excited states; photoacoustic spectra;
	potential energy surfaces},
  numpages = {10},
  publisher = {AIP},
  url = {http://link.aip.org/link/?JCP/128/244101/1}
}

@ARTICLE{Yin2009,
  author = {F. Yin and J. Akola and P. Koskinen and M. Manninen and R. E. Palmer},
  title = {Bright Beaches of Nanoscale Potassium Islands on Graphite in STM
	Imaging},
  journal = {Physical Review Letters},
  year = {2009},
  volume = {102},
  pages = {106102},
  number = {10},
  eid = {106102},
  doi = {10.1103/PhysRevLett.102.106102},
  numpages = {4},
  publisher = {APS},
  review = {GPAW with linear external potential applied to STM simulation.},
  url = {http://link.aps.org/abstract/PRL/v102/e106102}
}

@BOOK{Fiolhais2003,
  title = {A Primer in Density Functional Theory},
  publisher = {Springer},
  year = {2003},
  editor = {C. Fiolhais and F. Nogueira and M. Margues},
  volume = {620},
  series = {Lecture Notes in Physics},
  review = {Very good DFT book.}
}

@MISC{gpaw,
  title = {{The real-space PAW-DFT code GPAW is part of the CAMP Open-Source
	(CAMPOS) project.}},
  note = {GPAW is freely available at https://wiki.fysik.dtu.dk/gpaw.},
  review = {Where to find GPAW}
}

@comment{jabref-meta: selector_publisher:}

@comment{jabref-meta: selector_author:}

@comment{jabref-meta: selector_journal:}

@comment{jabref-meta: selector_keywords:}