Gao, W; Xia, W; Zhang, P; Chelikowsky, J R; Zhao, J Numerical methods for efficient GW calculations and the applications in low dimensional systems (Journal Article) Electronic Structure, 4 , pp. 023003, 2022. (BibTeX) @article{GX22,
title = {Numerical methods for efficient GW calculations and the applications in low dimensional systems},
author = {W Gao and W Xia and P Zhang and J R Chelikowsky and J Zhao},
year = {2022},
date = {2022-06-09},
journal = {Electronic Structure},
volume = {4},
pages = {023003},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gao, W; da Jornada, F H; Ben, Del M; Deslippe, J; Louie, S G; Chelikowsky, J R Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations (Journal Article) Physical Review Materials, 6 , pp. 036201, 2022. (BibTeX) @article{GJ22,
title = {Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations},
author = {W Gao and F H da Jornada and M Del Ben and J Deslippe and S G Louie and J R Chelikowsky},
year = {2022},
date = {2022-03-17},
journal = {Physical Review Materials},
volume = {6},
pages = {036201},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Liou, K H; Biller, A; Chelikowsky, J R Space-Filling Curves for Real-Space Electronic Structure Calculations (Journal Article) Journal of Chemical Theory and Computation, 17 , pp. 4039, 2021. (BibTeX) @article{LB21,
title = {Space-Filling Curves for Real-Space Electronic Structure Calculations},
author = {K H Liou and A. Biller and J R Chelikowsky},
year = {2021},
date = {2021-06-02},
journal = {Journal of Chemical Theory and Computation},
volume = {17},
pages = {4039},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gao, W; Chelikowsky, J R Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting (Journal Article) Journal of Chemical Theory and Computation, 16 , pp. 2216, 2020. (BibTeX) @article{GC20,
title = {Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting},
author = {W Gao and J R Chelikowsky},
year = {2020},
date = {2020-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {16},
pages = {2216},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gao, W; Chelikowsky, J R Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering (Journal Article) Journal of Chemical Theory and Computation, 15 , pp. 5299, 2019. (BibTeX) @article{GC19,
title = {Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering},
author = {W Gao and J R Chelikowsky},
year = {2019},
date = {2019-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {15},
pages = {5299},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Yahel, E; Natan, A Effect of multi-orbital contributions to strong-field ionization of benzene derivatives (Journal Article) Physical Review A, 98 , pp. 053421, 2019. (BibTeX) @article{ahel2018effect,
title = {Effect of multi-orbital contributions to strong-field ionization of benzene derivatives},
author = {Yahel, E. and Natan, A.},
year = {2019},
date = {2019-01-01},
journal = {Physical Review A},
volume = {98},
pages = {053421},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gao, W; Hung, L; Ogut, S; Chelikowsky, J R The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations (Journal Article) Physical Chemistry Chemical Physics, 20 , pp. 19188, 2018. (BibTeX) @article{GH18,
title = {The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations},
author = {W Gao and L Hung and S Ogut and J R Chelikowsky},
year = {2018},
date = {2018-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {20},
pages = {19188},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Hung, L; Bruneval, F; Baishya, K; Ogut, S Benchmarking the GW Approximation and Bethe--Salpeter Equation for Groups IB and IIB Atoms and Monoxides (Journal Article) Journal of Chemical Theory and Computation, 13 , pp. 2135, 2017. (BibTeX) @article{HB17,
title = {Benchmarking the GW Approximation and Bethe--Salpeter Equation for Groups IB and IIB Atoms and Monoxides},
author = {L Hung and F Bruneval and K Baishya and S Ogut},
year = {2017},
date = {2017-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
pages = {2135},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gao, L; Souto-Casares, J; Chelikowsky, J R; Demkov, A A Orientation dependence of the work function: metal nanocrystals (Journal Article) J. Chem. Phys., 147 , pp. 214301, 2017. (BibTeX) @article{GS17b,
title = {Orientation dependence of the work function: metal nanocrystals},
author = {L Gao and J Souto-Casares and J. R. Chelikowsky and A A Demkov},
year = {2017},
date = {2017-01-01},
journal = {J. Chem. Phys.},
volume = {147},
pages = {214301},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gabay, D; Boag, A; Natan, A Optimizing kernel methods for Poisson integrals on a uniform grid (Journal Article) Computer Physics Communications, 215 , pp. 1, 2017. (BibTeX) @article{gabay2017optimizing,
title = {Optimizing kernel methods for Poisson integrals on a uniform grid},
author = {Gabay, D. and Boag, A. and Natan, A.},
year = {2017},
date = {2017-01-01},
journal = {Computer Physics Communications},
volume = {215},
pages = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Gabay, D; Wang, X; Lomakin, V; Boag, A; Jain, M; Natan, A Size dependent electronic properties of silicon quantum dots—An analysis with hybrid, screened hybrid and local density functional theory (Journal Article) Computer Physics Communications, 221 , pp. 95, 2017. (BibTeX) @article{gabay2017size,
title = {Size dependent electronic properties of silicon quantum dots—An analysis with hybrid, screened hybrid and local density functional theory },
author = {Gabay, D. and Wang, X. and Lomakin, V. and Boag, A. and Jain, M. and Natan, A.},
year = {2017},
date = {2017-01-01},
journal = {Computer Physics Communications},
volume = {221},
pages = {95},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Garrett, B F; Azuri, I; Kronik, L; Chelikowsky, J R Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect (Journal Article) J. Chem. Phys., 145 , pp. 174111, 2016. (BibTeX) @article{GA16,
title = {Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect},
author = {B F Garrett and I Azuri and L. Kronik and J R Chelikowsky},
year = {2016},
date = {2016-01-01},
journal = {J. Chem. Phys.},
volume = {145},
pages = {174111},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Sakai, Y; Lee, A J; Chelikowsky, J R First-principles non-contact atomic force microscopy image simulations with frozen density embedding theory (Journal Article) Nano Lett., 16 (3242), 2016. (BibTeX) @article{YL16b,
title = {First-principles non-contact atomic force microscopy image simulations with frozen density embedding theory},
author = {Y Sakai and A J Lee and J R Chelikowsky},
year = {2016},
date = {2016-01-01},
journal = {Nano Lett.},
volume = {16},
number = {3242},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Bobbitt, N S; Chelikowsky, J R First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals (Journal Article) Chem. Phys. Lett., 646 , pp. 136, 2016. (BibTeX) @article{BC16b,
title = {First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals},
author = {N S Bobbitt and J R Chelikowsky},
year = {2016},
date = {2016-01-01},
journal = {Chem. Phys. Lett.},
volume = {646},
pages = {136},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Boffi, N M; Jain, M; Natan, A Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets (Journal Article) Journal of Chemical Physics, 144 , pp. 084104, 2016. (BibTeX) @article{boffi2016asymptotic,
title = {Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets},
author = {Boffi, N. M and Jain, M. and Natan, A.},
year = {2016},
date = {2016-01-01},
journal = {Journal of Chemical Physics},
volume = {144},
pages = {084104},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Boffi, N M; Jain, M; Natan, A Efficient computation of the Hartree--Fock exchange in real-space with projection operators (Journal Article) Journal of Chemical Theory and Computation, 12 , pp. 3614, 2016. (BibTeX) @article{boffi2016efficient,
title = {Efficient computation of the Hartree--Fock exchange in real-space with projection operators},
author = {Boffi, N. M. and Jain, M. and Natan, A.},
year = {2016},
date = {2016-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
pages = {3614},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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Chan, T -L; Souto-Casares, J; Chelikowsky, J R; Ho, K -M; Wang, C -Z; Zhang, S The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction (Journal Article) Solid State Comm., 217 , pp. 43, 2015. (BibTeX) @article{CS15b,
title = {The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction},
author = {T -L Chan and J Souto-Casares and J R Chelikowsky and K -M Ho and C -Z Wang and S Zhang},
year = {2015},
date = {2015-01-01},
journal = {Solid State Comm.},
volume = {217},
pages = {43},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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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) Phys. Rev. B, 91 , pp. 235445, 2015. (BibTeX) @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},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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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) Phys. Chem. Chem. Phys., 17 , pp. 31542, 2015. (BibTeX) @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) Commun. in Comput. Phys., 18 , pp. 167, 2015. (BibTeX) @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}
}
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