Natan, A Fock-exchange for periodic structures in the real-space formalism and the KLI approximation (Journal Article) Physical Chemistry Chemical Physics, 17 , pp. 31510, 2015. (BibTeX) @article{natan2015fock,
title = {Fock-exchange for periodic structures in the real-space formalism and the KLI approximation},
author = {Natan, A},
year = {2015},
date = {2015-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {17},
pages = {31510},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Zuzovski, M; Boag, A; Natan, A An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid (Journal Article) Physical Chemistry Chemical Physics, 17 , pp. 31550, 2015. (BibTeX) @article{zuzovski2015auxilliary,
title = {An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid},
author = {Zuzovski, M. and Boag, A. and Natan, A.},
year = {2015},
date = {2015-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {17},
pages = {31550},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Kraisler, E; Kronik, L Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations (Journal Article) J. Chem. Phys. (Special issue on Density Functional Theory), 140 , pp. 18A540, 2014. (BibTeX) @article{EK14,
title = {Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations},
author = {E Kraisler and L Kronik},
year = {2014},
date = {2014-01-01},
journal = {J. Chem. Phys. (Special issue on Density Functional Theory)},
volume = {140},
pages = {18A540},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Hung, L; Baishya, K; Ogut, S First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals (Journal Article) Physical Review B, 90 , pp. 165424, 2014. (BibTeX) @article{HB14,
title = {First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals},
author = {L Hung and K Baishya and S Ogut},
year = {2014},
date = {2014-01-01},
journal = {Physical Review B},
volume = {90},
pages = {165424},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Feldman, B; Seideman, T; Hod, O; Kronik, L Real-space method for highly parallelizable electronic transport calculations (Journal Article) Phys. Rev. B, 90 , pp. 035445, 2014. (BibTeX) @article{FT14c,
title = {Real-space method for highly parallelizable electronic transport calculations},
author = {B Feldman and T Seideman and O Hod and L. Kronik},
year = {2014},
date = {2014-01-01},
journal = {Phys. Rev. B},
volume = {90},
pages = {035445},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Egger, D A; Weismann, S; Refaely-Abramson, S; Sharifzadeh, S; Dauth, M; Baer, R; ü, S K; Neaton, J B; Zojer, E; Kronik, L Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional (Journal Article) J. Chem. Theo. Comp., 10 , pp. 1934, 2014. (BibTeX) @article{EW14c,
title = {Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional},
author = {D A Egger and S Weismann and S Refaely-Abramson and S Sharifzadeh and M Dauth and R Baer and S K ü and J B Neaton and E Zojer and L Kronik},
year = {2014},
date = {2014-01-01},
journal = {J. Chem. Theo. Comp.},
volume = {10},
pages = {1934},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Lee, A J; Chan, T -L; Chelikowsky, J R Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials (Journal Article) Phys. Rev. B, 89 , pp. 075419, 2014. (BibTeX) @article{LC14b,
title = {Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials},
author = {A J Lee and T -L Chan and J R Chelikowsky},
year = {2014},
date = {2014-01-01},
journal = {Phys. Rev. B},
volume = {89},
pages = {075419},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Chan, T -L; Lee, A; Chelikowsky, J R An effective capacitance model for computing the electronic properties of charged defects in crystals (Journal Article) Comp. Phys. Comm, 185 , pp. 1564, 2014. (BibTeX) @article{CL14b,
title = {An effective capacitance model for computing the electronic properties of charged defects in crystals},
author = {T -L Chan and A Lee and J R Chelikowsky},
year = {2014},
date = {2014-01-01},
journal = {Comp. Phys. Comm},
volume = {185},
pages = {1564},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Zhou, Y; Chelikowsky, J R; Saad, Y Chebyshev-filtered subspace iteration method free of sparse diagonalization for solutions of the Kohn-Sham equation (Journal Article) J. of Comp. Phys., 274 , pp. 770, 2014. (BibTeX) @article{ZC14b,
title = {Chebyshev-filtered subspace iteration method free of sparse diagonalization for solutions of the Kohn-Sham equation},
author = {Y Zhou and J R Chelikowsky and Y Saad},
year = {2014},
date = {2014-01-01},
journal = {J. of Comp. Phys.},
volume = {274},
pages = {770},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Viswanatha, R; Naveh, D; Chelikowsky, J R; Kronik, L; Sarma, D D Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals (Journal Article) J. Phys. Chem Lett., 3 , pp. 2009, 2012. (BibTeX) @article{VN12b,
title = {Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals},
author = {R Viswanatha and D Naveh and J R Chelikowsky and L Kronik and D D Sarma},
year = {2012},
date = {2012-01-01},
journal = {J. Phys. Chem Lett.},
volume = {3},
pages = {2009},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Rissner, F; Natan, A; Egger, D A; Hofmann, O T; Kronik, L; Zojer, E Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units (Journal Article) Org. Electr., 13 , pp. 3165, 2012. (BibTeX) @article{RN12b,
title = {Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units},
author = {F Rissner and A Natan and D A Egger and O T Hofmann and L Kronik and E Zojer},
year = {2012},
date = {2012-01-01},
journal = {Org. Electr.},
volume = {13},
pages = {3165},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Lee, A J; Kim, M; Lena, C; Chelikowsky, J R Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials (Journal Article) Phys. Rev. B, pp. 115331, 2012. (BibTeX) @article{LM12b,
title = {Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials},
author = {A J Lee and M Kim and C Lena and J R Chelikowsky},
year = {2012},
date = {2012-01-01},
journal = {Phys. Rev. B},
pages = {115331},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Schofield, G; Chelikowsky, J R; Saad, Y A spectrum slicing method for the Kohn-Sham problem (Journal Article) Comp. Phys. Commun., 183 , pp. 497, 2012. (BibTeX) @article{GC12b,
title = {A spectrum slicing method for the Kohn-Sham problem},
author = {G Schofield and J R Chelikowsky and Y Saad},
year = {2012},
date = {2012-01-01},
journal = {Comp. Phys. Commun.},
volume = {183},
pages = {497},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Rissner, F; Egger, D A; Natan, A; Korzdorfer, T; Kummel, S; Kronik, L; Zojer, E Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units (Journal Article) J. Am. Chem. Soc., 133 , pp. 18634, 2011. (BibTeX) @article{RE11b,
title = {Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units},
author = {F Rissner and D A Egger and A Natan and T Korzdorfer and S Kummel and L Kronik and E Zojer},
year = {2011},
date = {2011-01-01},
journal = {J. Am. Chem. Soc.},
volume = {133},
pages = {18634},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Chelikowsky, J R Tools for Predicting Nanomaterial Properties (Journal Article) Handbook of Nanophysics, 1 , pp. 3, 2011. (BibTeX) @article{CS11b,
title = {Tools for Predicting Nanomaterial Properties},
author = {J R Chelikowsky},
year = {2011},
date = {2011-01-01},
journal = {Handbook of Nanophysics},
volume = {1},
pages = {3},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Chan, T L; Chelikowsky, J R; Zhang, S B An effective one-particle theory for formation energies in doping Si nanostructures (Journal Article) Appl. Phys. Lett., 98 , pp. 133116, 2011. (BibTeX) @article{CC11bb,
title = {An effective one-particle theory for formation energies in doping Si nanostructures},
author = {T L Chan and J R Chelikowsky and S B Zhang},
year = {2011},
date = {2011-01-01},
journal = {Appl. Phys. Lett.},
volume = {98},
pages = {133116},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Khoo, K H; Arantes, J T; Chelikowsky, J R; Dalpian, G M First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals (Journal Article) Physical Review B, 84 , pp. 075311, 2011. (BibTeX) @article{KA11b,
title = {First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals},
author = {K H Khoo and J T Arantes and J R Chelikowsky and G M Dalpian},
year = {2011},
date = {2011-01-01},
journal = {Physical Review B},
volume = {84},
pages = {075311},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Tortajada, L; Besteiro, L V; Tiago, M L; Gallego, L J; Chelikowsky, J R; Alemany, M M G Multidimensional nanoscale materials from fused quantum dots (Journal Article) Phys. Rev. B, 84 , pp. 205326, 2011. (BibTeX) @article{TB11b,
title = {Multidimensional nanoscale materials from fused quantum dots},
author = {L Tortajada and L V Besteiro and M L Tiago and L J Gallego and J R Chelikowsky and M M G Alemany},
year = {2011},
date = {2011-01-01},
journal = {Phys. Rev. B},
volume = {84},
pages = {205326},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Chelikowsky, J R; Chan, T L; Alemany, M M G; Dalpian, G Computational studies of doped nanostructures (Journal Article) Rep. Prog. Phys., 74 , pp. 046501, 2011. (BibTeX) @article{CC11ab,
title = {Computational studies of doped nanostructures},
author = {J R Chelikowsky and T L Chan and M M G Alemany and G Dalpian},
year = {2011},
date = {2011-01-01},
journal = {Rep. Prog. Phys.},
volume = {74},
pages = {046501},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Besteiro, L V; Tortajada, L; Tiago, M L; Gallego, L J; Chelikowsky, J R; Alemany, M M G Efficient n-type doping of zinc-blende III-V semiconductor quantum dots (Journal Article) Phys. Rev. B, 81 , pp. 121307, 2010. (BibTeX) @article{BT10b,
title = {Efficient n-type doping of zinc-blende III-V semiconductor quantum dots},
author = {L V Besteiro and L Tortajada and M L Tiago and L J Gallego and J R Chelikowsky and M M G Alemany},
year = {2010},
date = {2010-01-01},
journal = {Phys. Rev. B},
volume = {81},
pages = {121307},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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