Commit 5d51bb3c authored by Tuomas Rossi's avatar Tuomas Rossi
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Clean, use consistent style, add GPAW review

parent 8c49f82b
@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{Mortensen2005,
author = {Mortensen, J. J. and Hansen, L. B. and Jacobsen, K. W.},
title = {Real-space grid implementation of the projector augmented wave method},
journal = {Phys. Rev. B},
volume = {71},
number = {3},
pages = {035109},
year = {2005},
doi = {10.1103/PhysRevB.71.035109}
}
@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{Enkovaara2010,
author = {Enkovaara, J. and Rostgaard, C. and Mortensen, J. J. and
Chen, J. and Du{\l}ak, M. and Ferrighi, L. and
Gavnholt, J. and Glinsvad, C. and Haikola, V. and
Hansen, H. A. and Kristoffersen, H. H. and Kuisma, M. and
Larsen, A. H. and Lehtovaara, L. and Ljungberg, M. and
Lopez-Acevedo, O. and Moses, P. G. and Ojanen, J. and
Olsen, T. and Petzold, V. and Romero, N. A. and
Stausholm-M{\o}ller, J. and Strange, M. and
Tritsaris, G. A. and Vanin, M. and Walter, M. and
Hammer, B. and H{\"a}kkinen, H. and Madsen, G. K. H. and
Nieminen, R. M. and N{\o}rskov, J. K. and Puska, M. and
Rantala, T. T. and Schi{\o}tz, J. and Thygesen, K. S. and
Jacobsen, K. W.},
title = {Electronic structure calculations with {GPAW}: a real-space implementation of the projector augmented-wave method},
journal = {J. Phys.: Condens. Matter},
volume = {22},
number = {25},
pages = {253202},
year = {2010},
doi = {10.1088/0953-8984/22/25/253202}
}
@article{Walter2008,
author = {Walter, Michael and H{\"a}kkinen, Hannu and Lehtovaara, Lauri and
Puska, Martti and Enkovaara, Jussi and Rostgaard, Carsten and
Mortensen, Jens J{\o}rgen},
title = {Time-dependent density-functional theory in the projector augmented-wave method},
journal = {J. Chem. Phys.},
volume = {128},
number = {24},
pages = {244101},
year = {2008},
doi = {10.1063/1.2943138}
}
@Article{PhysRevB.80.195112,
@article{Larsen2009,
author = {Larsen, A. H. and Vanin, M. and Mortensen, J. J. and
Thygesen, K. S. and Jacobsen, K. W.},
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.}
doi = {10.1103/PhysRevB.80.195112}
}
@Article{PhysRevB.83.245122,
@article{Yan2011,
author = {Yan, Jun and Mortensen, Jens J. and Jacobsen, Karsten W. and
Thygesen, Kristian S.},
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}
doi = {10.1103/PhysRevB.83.245122}
}
@article{PhysRevB.87.235132,
title = {Quasiparticle GW calculations for solids, molecules, and two-dimensional materials},
@article{Huser2013,
author = {H\"user, Falco and Olsen, Thomas and Thygesen, Kristian S.},
title = {Quasiparticle GW calculations for solids, molecules, and two-dimensional materials},
journal = {Phys. Rev. B},
volume = {87},
issue = {23},
number = {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}
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}
@article{Held2014,
author = {Held, Alexander and Walter, Michael},
title = {Simplified continuum solvent model with a smooth cavity based on volumetric data},
journal = {J. Chem. Phys.},
volume = {141},
number = {17},
pages = {174108},
year = {2014},
doi = {10.1063/1.4900838}
}
@article{PhysRevB.91.115431,
@article{Kuisma2015,
author = {Kuisma, M. and Sakko, A. and Rossi, T. P. and Larsen, A. H. and Enkovaara, J. and Lehtovaara, L. and Rantala, T. T.},
title = {Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations},
journal = {Phys. Rev. B},
volume = {91},
issue = {11},
number = {11},
pages = {115431},
year = {2015},
doi = {10.1103/PhysRevB.91.115431}
}
@article{JChemTheoryComput.13.4779,
author = {Rossi, Tuomas P. and Kuisma, Mikael and Puska, Martti J. and Nieminen, Risto M. and Erhart, Paul},
@article{Rossi2017,
author = {Rossi, Tuomas P. and Kuisma, Mikael and Puska, Martti J. and
Nieminen, Risto M. and Erhart, Paul},
title = {Kohn--Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations},
journal = {J. Chem. Theory Comput.},
volume = {13},
......
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