@article{ISI:000257284000004,
Author = {Walter, Michael and H{\"a}kkinen, Hannu and Lehtovaara, Lauri and Puska,
   Martti and Enkovaara, Jussi and Rostgaard, Carsten and Mortensen, Jens
   Jorgen},
Title = {Time-dependent density-functional theory in the projector
   augmented-wave method},
JournalFull = {JOURNAL OF CHEMICAL PHYSICS},
Year = {2008},
Volume = {128},
Number = {24},
Pages = {244101},
Month = {JUN 28},
Abstract = {We present the implementation of the time-dependent density-functional
   theory both in linear-response and in time-propagation formalisms using
   the projector augmented-wave method in real-space grids. The two
   technically very different methods are compared in the linear-response
   regime where we found perfect agreement in the calculated
   photoabsorption spectra. We discuss the strengths and weaknesses of the
   two methods as well as their convergence properties. We demonstrate
   different applications of the methods by calculating excitation
   energies and excited state Born-Oppenheimer potential surfaces for a
   set of atoms and molecules with the linear-response method and by
   calculating nonlinear emission spectra using the time-propagation
   method. (C) 2008 American Institute of Physics.},
Publisher = {AMER INST PHYSICS},
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA},
Language = {English},
DOI = {10.1063/1.2943138},
Article-Number = {244101},
ISSN = {0021-9606},
Keywords-Plus = {ELECTRONIC EXCITATIONS; RESPONSE THEORY; REAL-TIME; APPROXIMATION;
   CLUSTERS; SPECTRA; EQUATIONS; EXCHANGE; ATOMS},
Subject-Category = {Physics, Atomic, Molecular \& Chemical},
Number-of-Cited-References = {46},
Journal-ISO = {J. Chem. Phys.},
Journal = {J. Chem. Phys.},
Unique-ID = {ISI:000257284000004},
}

@article{ISI:000226735900040,
Author = {J. J. Mortensen and L. B. Hansen and K. W. Jacobsen},
Title = {Real-space grid implementation of the projector augmented wave method},
JournalFull = {PHYSICAL REVIEW B},
Year = {2005},
Volume = {71},
Number = {3},
Pages = {035109},
Month = {JAN},
Abstract = {A grid-based real-space implementation of the projector augmented wave
   (PAW) method of Blochl {[}Phys. Rev. B 50, 17953 (1994)] for density
   functional theory (DFT) calculations is presented. The use of uniform
   three-dimensional (3D) real-space grids for representing wave
   functions, densities, and potentials allows for flexible boundary
   conditions, efficient multigrid algorithms for solving Poisson and
   Kohn-Sham equations, and efficient parallelization using simple
   real-space domain-decomposition. We use the PAW method to perform
   all-electron calculations in the frozen core approximation, with smooth
   valence wave functions that can be represented on relatively coarse
   grids. We demonstrate the accuracy of the method by calculating the
   atomization energies of 20 small molecules, and the bulk modulus and
   lattice constants of bulk aluminum. We show that the approach in terms
   of computational efficiency is comparable to standard plane-wave
   methods, but the memory requirements are higher.},
Publisher = {AMERICAN PHYSICAL SOC},
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
Language = {English},
DOI = {10.1103/PhysRevB.71.035109},
Article-Number = {035109},
ISSN = {1098-0121},
Keywords-Plus = {ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL-THEORY;
   TOTAL-ENERGY CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; INITIO
   MOLECULAR-DYNAMICS; FREE DFT IMPLEMENTATION; AB-INITIO;
   FINITE-DIFFERENCE; ULTRASOFT PSEUDOPOTENTIALS; MULTIGRID METHODS},
Subject-Category = {Physics, Condensed Matter},
Number-of-Cited-References = {53},
Journal-ISO = {Phys. Rev. B},
Journal = {Phys. Rev. B},
Unique-ID = {ISI:000226735900040},
}


@Article{PhysRevB.80.195112,
  title = {Localized atomic basis set in the projector augmented wave method},
  author = {Larsen, A. H. and Vanin, M.  and Mortensen, J. J. and Thygesen, K. S. and Jacobsen, K. W.},
  journal = {Phys. Rev. B},
  volume = {80},
  number = {19},
  pages = {195112},
  numpages = {10},
  year = {2009},
  month = {Nov},
  doi = {10.1103/PhysRevB.80.195112},
  publisher = {American Physical Society}
  Abstract = {We present an implementation of localized atomic-orbital
basis sets in the projector augmented wave (PAW) formalism within the
density-functional theory. The implementation in the real-space GPAW
code provides a complementary basis set to the accurate but
computationally more demanding grid representation. The possibility to
switch seamlessly between the two representations implies that
simulations employing the local basis can be fine tuned at the end of
the calculation by switching to the grid, thereby combining the
strength of the two representations for optimal performance. The
implementation is tested by calculating atomization energies and
equilibrium bulk properties of a variety of molecules and solids,
comparing to the grid results. Finally, it is demonstrated how a
grid-quality structure optimization can be performed with
significantly reduced computational effort by switching between the
grid and basis representations.}
}

@Article{PhysRevB.83.245122,
  title = {Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces},
  author = {Yan, Jun  and Mortensen, Jens. J. and Jacobsen, Karsten W. and Thygesen, Kristian S.},
  journal = {Phys. Rev. B},
  volume = {83},
  number = {24},
  pages = {245122},
  numpages = {10},
  year = {2011},
  month = {Jun},
  doi = {10.1103/PhysRevB.83.245122},
  publisher = {American Physical Society}
}


@article{PhysRevB.87.235132,
  title = {Quasiparticle GW calculations for solids, molecules, and two-dimensional materials},
  author = {H\"user, Falco and Olsen, Thomas and Thygesen, Kristian S.},
  journal = {Phys. Rev. B},
  volume = {87},
  issue = {23},
  pages = {235132},
  numpages = {14},
  year = {2013},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.87.235132},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.87.235132}
}

@article{JChemPhys.141.174108,
   author = {Held, Alexander and Walter, Michael},
   title = {Simplified continuum solvent model with a smooth cavity based on volumetric data},
   journal = {J. Chem. Phys.},
   year = {2014},
   volume = {141},
   number = {17}, 
   pages = {174108},
   url = {http://scitation.aip.org/content/aip/journal/jcp/141/17/10.1063/1.4900838},
   doi = {10.1063/1.4900838}
}
