Chan, T -L; Lee, A J; Chelikowsky, J R Ionization of a P-doped Si(111) nanofilm using two dimensional periodic boundary conditions (Journal Article) In: Phys. Rev. B, vol. 91, pp. 235445, 2015. @article{CC15b,
title = {Ionization of a P-doped Si(111) nanofilm using two dimensional periodic boundary conditions},
author = {T -L Chan and A J Lee and J R Chelikowsky},
year = {2015},
date = {2015-01-01},
journal = {Phys. Rev. B},
volume = {91},
pages = {235445},
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pubstate = {published},
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Bobbitt, N S; Schofield, G; Lena, C; Chelikowsky, J R High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian (Journal Article) In: Phys. Chem. Chem. Phys., vol. 17, pp. 31542, 2015. @article{BS15b,
title = {High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian},
author = {N S Bobbitt and G Schofield and C Lena and J R Chelikowsky},
year = {2015},
date = {2015-01-01},
journal = {Phys. Chem. Chem. Phys.},
volume = {17},
pages = {31542},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Zhou, Y; Chelikowsky, J R; Gao, X.; Zhou, A On the preconditioning'' function used in plane-wave DFT calculations and its generalization (Journal Article) In: Commun. in Comput. Phys., vol. 18, pp. 167, 2015. @article{ZC15b,
title = {On the preconditioning'' function used in plane-wave DFT calculations and its generalization},
author = {Y Zhou and J R Chelikowsky and X. Gao and A Zhou},
year = {2015},
date = {2015-01-01},
journal = {Commun. in Comput. Phys.},
volume = {18},
pages = {167},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Natan, A Fock-exchange for periodic structures in the real-space formalism and the KLI approximation (Journal Article) In: Physical Chemistry Chemical Physics, vol. 17, pp. 31510, 2015. @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}
}
|
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) In: Physical Chemistry Chemical Physics, vol. 17, pp. 31550, 2015. @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}
}
|
Kraisler, E; Kronik, L Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations (Journal Article) In: J. Chem. Phys. (Special issue on Density Functional Theory), vol. 140, pp. 18A540, 2014. @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}
}
|
Hung, L; Baishya, K; Ogut, S First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals (Journal Article) In: Physical Review B, vol. 90, pp. 165424, 2014. @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}
}
|
Feldman, B; Seideman, T; Hod, O; Kronik, L. Real-space method for highly parallelizable electronic transport calculations (Journal Article) In: Phys. Rev. B, vol. 90, pp. 035445, 2014. @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}
}
|
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) In: J. Chem. Theo. Comp., vol. 10, pp. 1934, 2014. @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}
}
|
Lee, A J; Chan, T -L; Chelikowsky, J R Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials (Journal Article) In: Phys. Rev. B, vol. 89, pp. 075419, 2014. @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}
}
|
Chan, T -L; Lee, A; Chelikowsky, J R An effective capacitance model for computing the electronic properties of charged defects in crystals (Journal Article) In: Comp. Phys. Comm, vol. 185, pp. 1564, 2014. @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}
}
|
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) In: J. of Comp. Phys., vol. 274, pp. 770, 2014. @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}
}
|
Viswanatha, R; Naveh, D; Chelikowsky, J R; Kronik, L; Sarma, D D Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals (Journal Article) In: J. Phys. Chem Lett., vol. 3, pp. 2009, 2012. @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}
}
|
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) In: Org. Electr., vol. 13, pp. 3165, 2012. @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}
}
|
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) In: Phys. Rev. B, pp. 115331, 2012. @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) In: Comp. Phys. Commun., vol. 183, pp. 497, 2012. @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}
}
|
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) In: J. Am. Chem. Soc., vol. 133, pp. 18634, 2011. @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) In: Handbook of Nanophysics, vol. 1, pp. 3, 2011. @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) In: Appl. Phys. Lett., vol. 98, pp. 133116, 2011. @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) In: Physical Review B, vol. 84, pp. 075311, 2011. @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}
}
|
