S. Baroni V. Gavini, V. Blum; Perez, D. Roadmap on electronic structure codes in the exascale era (Journal Article) In: Modelling and Simulation in Materials Science and Engineering, vol. 31, pp. 063301, 2023. @article{nokey,
title = {Roadmap on electronic structure codes in the exascale era},
author = {V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W.Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M.Giantomassi, X. Gonze, M. Govoni, F. Gygi, A. Gulans, J.M. Herbert, S. Kokott, T.D. Kuhne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E Pask, C. Pless, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu and D. Perez},
editor = {S K ü},
year = {2023},
date = {2023-08-07},
urldate = {2023-08-07},
journal = {Modelling and Simulation in Materials Science and Engineering},
volume = {31},
pages = {063301},
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Dogan, M; Liou, K-H; Chelikowsky, J R Real-space solution to the electronic structure problem for nearly a million electrons (Journal Article) In: The Journal of Chemical Physics, vol. 158, pp. 244114, 2023. @article{nokey,
title = {Real-space solution to the electronic structure problem for nearly a million electrons},
author = {M Dogan and K-H Liou and J R Chelikowsky },
year = {2023},
date = {2023-06-27},
journal = {The Journal of Chemical Physics},
volume = {158},
pages = {244114},
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Dogan, M; Liou, K-H; Chelikowsky, J R Solving the electronic structure problem for over 100,000 atoms in real space (Journal Article) In: Physical Review Materials, vol. 7, pp. L063001, 2023. @article{nokey,
title = {Solving the electronic structure problem for over 100,000 atoms in real space},
author = {M Dogan and K-H Liou and J R Chelikowsky},
year = {2023},
date = {2023-06-20},
urldate = {2022-06-20},
journal = {Physical Review Materials},
volume = {7},
pages = {L063001},
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pubstate = {published},
tppubtype = {article}
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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) In: Electronic Structure, vol. 4, pp. 023003, 2022. @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, M Del; 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) In: Physical Review Materials, vol. 6, pp. 036201, 2022. @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},
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Liou, K H; Biller, A.; Chelikowsky, J R Space-Filling Curves for Real-Space Electronic Structure Calculations (Journal Article) In: Journal of Chemical Theory and Computation, vol. 17, pp. 4039, 2021. @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) In: Journal of Chemical Theory and Computation, vol. 16, pp. 2216, 2020. @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) In: Journal of Chemical Theory and Computation, vol. 15, pp. 5299, 2019. @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}
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Yahel, E.; Natan, A. Effect of multi-orbital contributions to strong-field ionization of benzene derivatives (Journal Article) In: Physical Review A, vol. 98, pp. 053421, 2019. @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) In: Physical Chemistry Chemical Physics, vol. 20, pp. 19188, 2018. @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) In: Journal of Chemical Theory and Computation, vol. 13, pp. 2135, 2017. @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) In: J. Chem. Phys., vol. 147, pp. 214301, 2017. @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) In: Computer Physics Communications, vol. 215, pp. 1, 2017. @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) In: Computer Physics Communications, vol. 221, pp. 95, 2017. @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) In: J. Chem. Phys., vol. 145, pp. 174111, 2016. @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) In: Nano Lett., vol. 16, no. 3242, 2016. @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}
}
|
Bobbitt, N S; Chelikowsky, J R First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals (Journal Article) In: Chem. Phys. Lett., vol. 646, pp. 136, 2016. @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) In: Journal of Chemical Physics, vol. 144, pp. 084104, 2016. @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) In: Journal of Chemical Theory and Computation, vol. 12, pp. 3614, 2016. @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) In: Solid State Comm., vol. 217, pp. 43, 2015. @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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