Research and Publications

RESEARCH SUPPORTED BY
Institute for Computational Engineering and Sciences
National Science Foundation
US Department of Energy
Welch Foundation

Pasted Graphic

CURRENT RESEARCH INTERESTS:

Quantum models for functionalized nanostructures
Simulated images from probe microscopies
Discovery and design of magnetic materials
Materials informatics
Excited state properties
Superconductivity in complex materials and at the nanoscale
High performance algorithms for the electronic structure problem



CITATIONS (GOOGLE SCHOLAR):
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Presentations (Password required):
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PUBLICATIONS (last ten years)


B. Balasubramanian, M. Sakurai, X. Xu, C.-Z. Wang, K.-M. Ho, J.R. Chelikowsky and D. J. Sellmyer: "Computational Prediction and Experiments on Novel Magnetic Materials,'' Molecular Systems Design & Engineering
(in press.)

Y. Sakai, J.R. Chelikowsky and M.L. Cohen: "Heavy boron doping in carbon materials,'' Phys. Rev. Materials 4, 054801 (2020).

D. Fan, Y. Sakai, and J.R. Chelikowsky: "Chemical and Steric Effects in Simulating Non-contact Atomic Force Microscopy Images of Organic Molecules on a Cu (111) Substrate," Phys. Rev. Materials 4, 053802 (2020).

W. Gao and J.R. Chelikowsky: "Acclerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting,'' J. Chem. Theory and Comp. 16, 2216 (2020).

K.-H. Liou, C. Yang and J.R. Chelikowsky: "Scalable Implementation of Polynomial Filtering for Density Functional Theory Calculation in PARSEC,'' Comp. Phys. Commun. 254, 107330 (2020).

D. Fan, Y. Sakai, and J.R. Chelikowsky: "Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy,'' Nano Lett. 19, 5562 (2019).

W. Gao and J.R. Chelikowsky: "A real-space based benchmark of G0W0 calculations on GW100: effects of semi-core orbitals and orbital reordering,'' J. Chem. Theory and Comp. 15, 5299 (2019).

Y. Tian, W. Gao, E.A. Henriksen, J.R. Chelikowsky and L. Yang: "Optically Driven Magnetic Phase Transition in Monolayer RuCl3,'' Nano Lett. 19. 7673 (2019).

Y. Sakai, J.R. Chelikowsky and M.L. Cohen: "Role of atomic coordination on superconducting properties of boron-doped amorphous carbon,'' Phys. Rev. Materials 3, 084802 (2019).

J. Neitzel and J.R. Chelikowsky: "Raman spectra of B-P codoped Si nanocrystals using Real Space Pseudopotentials,'' Chem. Phys. Lett. 735, 136739 (2019).

M. Sakurai and J.R. Chelikowsky: "Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms,'' Phys. Rev. Materials 3, 044402 (2019).

J.R. Chelikowsky, D. Fan, A.J. Lee and Y. Sakai: "Simulating atomic force microscopy images,'' Phys. Rev. Mater. 3, 110302 (2019).

Y. Aoki, M. Sakurai, S. Coh, J.R. Chelikowsky. S.G. Louie, M.L. Cohen, and S. Saito: "Insulating titanium oxynitride for visible light photocatalysis,'' Phys. Rev. B 99, 075203 (2019).

W. Gao and J.R. Chelikowsky: "Accuracy of Partial Core Corrections using Fourier Transforms in Pseudopotential-Density Functional Theory,'' J. Chem. Theory and Comp. 14, 6515 (2018).

M. Sakurai and J.R. Chelikowsky: "Real-space pseudopotential method for magnetocrystalline anisotropy,'' Phys. Rev. Mater. 2, 084411 (2018).

M. Sakurai, S. Wu, X. Zhao, M. C. Nguyen, C.-Z. Wang, K.-M. Ho, and J.R. Chelikowsky: "Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations,''
Phys. Rev. Materials 2, 084410 (2018).

D. Fan, Y. Sakai and J.R. Chelikowsky: ``Real-space pseudopotential calculations for simulating non-contact atomic force microscopy images,'' J. Vac. Sci. Technol. b 36, 04H102 (2018).

W. Gao, L. Hung, S. Ogut and J.R. Chelikowsky: "The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations," Phys. Chem. Chem. Phys. 20, 19188 (2018)

Y. Sakai, J.R. Chelikowsky and M.L. Cohen: "Magnetism in amorphous carbon,'' Phys. Rev. Mater. 2, 074403 (2018).

M. Sakurai, C.Z. Wang, K.M. Ho and J.R. Chelikowsky: "Influence of nitrogen dopants on the magnetization of Co3N clusters,'' Phys. Rev. Mater. 2, 024401 (2018).

Y. Sakai, J.R. Chelikowsky, and M.L. Cohen: "Simulating the effect of boron doping in superconducting carbon,'' Phys. Rev. B 97, 054501 (2018).

M. Sakurai, J.R. Chelikowsky, S.G. Louie and S. Saito: "Quasiparticle energies and dielectric functions of diamond polytypes," Phys. Rev. Mater. 1, 054603 (2017).

S. Ubaru, A. Miedlar, Y. Saad and J.R. Chelikowsky: "Formation enthalpies for transition metal alloys using machine learning,'' Phys. Rev. B 95, 214102 (2017).

L. Gao, J. Souto-Casares, J.R. Chelikowsky and A.A. Demkov: "Orientation dependence of the work function: metal nanocrystals,'' J. Chem. Phys. 147, 214301 (2017)

A.J. Lee, Y. Sakai, and J.R. Chelikowsky: "Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials,'' Phys. Rev. B 95, 081401(R) (2017).

G.D. Nguyen, H.-Zh. Tai, A.A. Omrani, M. Wu, T. Marangoni, D. J. Rizzo1, G. F. Rodgers, R. R. Cloke, Y. Sakai, F. Liou, J.R. Chelikowsky, S. G. Louie, F.R. Fischer, and M. F. Crommie: "Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor,'' Nat. Nanotechnol. 12, 1077 (2017).

A.J. Lee, Y. Sakai and J.R. Chelikowsky: "Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging?,'' Appl. Phys. Lett. 108, 193102 (2016).

M. Sakurai, J. Souto-Casares and J.R. Chelikowsky: "Size dependence of stability and magnetization of nickel clusters from real-space pseudopotentials,'' Phys. Rev. B} 94, 024437 (2016).

L. Hung, F. H. da Jornada, J. Souto-Casares, J.R. Chelikowsky, S.G. Louie and S. Ogut: "Excitation spectra of aromatic molecules within a real-space GW-BSE formalism: Role of self-consistency and vertex corrections,''
Phys. Rev. B 94, 085125 (2016).

M. Sakurai, J. Souto-Casares and J.R. Chelikowsky: "Size dependence of stability and magnetization of nickel clusters from real-space pseudopotentials,'' Phys. Rev. B 94, 024437 (2016).

B.F. Garrett, I. Azuri, L. Kronik and J.R. Chelikowsky: "Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect,'' {\it J. Chem. Phys.} {\bf 145}, 174111 (2016).

S. Ubaru, A. Miedlar, Y. Saad and J.R. Chelikowsky: "Formation enthalpies for transition metal alloys using machine learning,'' Phys. Rev. B 95, 214102 (2017).

G.D. Nguyen, H.-Zh. Tai, A.A. Omrani, M. Wu, T. Marangoni, D. J. Rizzo1, G. F. Rodgers, R. R. Cloke, Y. Sakai, F. Liou, J.R. Chelikowsky, S. G. Louie, F.R. Fischer, and M. F. Crommie: "Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor,'' Nat. Nanotechnol. 12, 1077 (2017).

A.J. Lee, Y. Sakai, and J.R. Chelikowsky: "Tip reactivity and contrast inversion in atomic force microscopy imaging,'' Phys. Rev. B 95, 081401(R) (2017).

L. Gao, J. Souto-Casares, J.R. Chelikowsky and A.A. Demkov: "Orientation dependence of the work function: metal nanocrystals,'' J. Chem. Phys. 147, 214301 (2017).

M. Sakurai, J.R. Chelikowsky, S.G. Louie and S. Saito: "Quasiparticle energies and dielectric functions of diamond polytypes," Phys. Rev. Mater. 1, 054603 (2017).

J. Souto-Casares, M. Sakurai and J.R. Chelikowsky: "Structural and Magnetic Properties of Cobalt Clusters,'' Phys. Rev. B 93 , 174418 (2016).

A.J. Lee, Y. Sakai and J.R. Chelikowsky: "Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging?,'' Appl. Phys. Lett. 108}, 193102 (2016).

L. Hung, F. H. da Jornada, J. Souto-Casares, J.R. Chelikowsky, S.G. Louie and S. Ogut: "Excitation spectra of aromatic molecules within a real-space G W-BSE formalism: Role of self-consistency and vertex corrections,'' Phys. Rev. B 94, 085125 (2016).

M. Sakurai, J. Souto-Casares and J.R. Chelikowsky: "Size dependence of stability and magnetization of nickel clusters from real-space pseudopotentials,'' Phys. Rev. B 94, 024437 (2016).

J. Lee, M. Kim, J.R. Chelikowsky and G. Kim: "Computational simulation of noncontact AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects,'' Phys. Rev. B 94, 035447 (2016).

Y. Sakai, A.J. Lee and J.R. Chelikowsky: "First-principles non-contact atomic force microscopy image simulations with frozen density embedding theory,'' Nano Lett. 16, 3242 (2016).

N.S. Bobbitt and J.R. Chelikowsky: "Real-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals,'' J. Chem. Phys. 144, 124110 (2016).

N.S. Bobbitt and J.R. Chelikowsky: "First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals,'' Chem. Phys. Lett. 646, 136 (2016).

T.-L. Chan, A. Lee, and J.R. Chelikowsky: "Ionization of a P-doped Si(111) nanofilm using 2D periodic boundary conditions," Phys. Rev. B 95, 235445 (2015).

J. Souto-Casares, T.-L. Chan, J.R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S. B. Zhang: "Structural evolution of the Pb/Si(111) interface with metal overlayer thickness,'' Phys. Rev. B 92, 094103 (2015).

N.S. Bobbitt, G. Schofield, C. Lena, and J.R. Chelikowsky: "High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian,'' Phys. Chem. Chem. Phys. 17, 31542 (2015).

M. Kim and J.R. Chelikowsky: "CO tip functionalization in subatomic resolution atomic force microscopy,'' Appl. Phys. Lett. 107, 163109 (2015)

T.-L. Chan, J. Souto-Casares, J. R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S. Zhang: "The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction,'' Solid State Comm. 217, 43 (2015).

M. Kim, N. Marom, N. Scott Bobbitt, and J.R. Chelikowsky: "A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals,'' J. Chem. Phys. 142, 044704 (2015).

Y. Zhou, J.R. Chelikowsky, X. Gao and A. Zhou: "On the preconditioning'' function used in plane-wave DFT calculations and its generalization,'' Commun. in Comput. Phys. 18, 167 (2015).

N.S. Bobbitt, M. Kim, N. Marom, N. Sai and J.R. Chelikowsky: "Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures,'' J. Chem. Phys. 141, 094309 (2014).

T.-L. Chan, A.J. Lee, W.K. Mok and J.R. Chelikowsky: "The interaction range of P-dopants in Si [110] nanowires: Determining the non-degenerate limit,'' Nano Lett. 14, 6306 (2014).

Y. Zhou, J.R. Chelikowsky, X. Gao and A. Zhou: "On the preconditioning'' function used in plane-wave DFT calculations and its generalization,'' Commun. in Comput. Phys. 18, 167 (2015).

M. Kim, N. Marom, N. Scott Bobbitt, and J.R. Chelikowsky: "A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals,'' J. Chem. Phys. 142, 044704 (2015).

T.-L. Chan, J. R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S. Zhang: "The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction,'' Solid State Comm. 217, 43 (2015).

M. Kim and J.R. Chelikowsky: "CO tip functionalization in subatomic resolution atomic force microscopy,'' App. Phys. Lett. 107, 163109 (2015)

N.S. Bobbitt, G. Schofield, C. Lena, and J.R. Chelikowsky: "High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian,'' Phys. Chem. Chem. Phys. 17, 31542 (2015).

J. Souto-Casares, T.-L. Chan, J.R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S. B. Zhang: "Structural evolution of the Pb/Si(111) interface with metal overlayer thickness,'' Phys. Rev. B 92, 094103 (2015).

T.-L. Chan, A. Lee, and J.R. Chelikowsky: "Ionization of a P-doped Si(111) nanofilm using 2D periodic boundary conditions," Phys. Rev. B 95, 235445 (2015).

N. Marom, T. Korzdorfer, X. Ren, A. Tkatchenko, and J. R. Chelikowsky: "Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 clusters," J. Phys. Chem. Lett. 5, 23985 (2014).

M. Jain, J. Deslippe, G. Samsonidze, M.L. Cohen, J.R. Chelikowsky and S.G. Louie: "Improved quasi- particle wavefunctions and mean field for G0W0 calculations: Diagonalization of the static-COHSEX operator," Phys. Rev. B 90, 115148 (2014).

T.-L. Chan, A. Lee and J.R. Chelikowsky: "An effective capacitance model for computing the electronic propertiesofchargeddefectsincrystals," Comp.Phys.Comm. 185,1564(2014).

A.J. Lee, T.-L. Chan and J.R. Chelikowsky: "Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials," Phys. Rev. B 89, 075419 (2014).

Y. Zhou, J.R. Chelikowsky and Y. Saad: "Chebyshev-filtered subspace iteration method free of sparse diagonalization for solutions of the Kohn-Sham equation," J. of Comp. Phys. 274, 770 (2014).

K.H. Khoo and J.R. Chelikowsky: "First-Principles Study of Vibrational Modes and Raman Spectra in P-Doped Si Nanocrystals," Phys. Rev. B 89, 195309 (2014).

N. Sai, R. Gearba, J. R. Tritsch, W.-I. Chan, A. Dolocan, J. R. Chelikowsky, K.Leung, X. Zhu: ''Understanding the Interfacial Dipole Field at the CuPc/C60 Interface: Theory and Experiment,'' J. Phys. Chem. Lett. 3, 2173 (2012).

N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Korzdorfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke: ''Benchmark of GW Methods for Azabenzenes,'' Phys. Rev. B 86, 245127 (2012).

R. Viswanatha, D. Naveh, J. R. Chelikowsky, L. Kronik, and D. D. Sarma: ''Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals,'' J. of Phys. Chem. Lett. 3, 2009-2014 (2012).

A.J. Lee, M. Kim, C. Lena and J.R. Chelikowsky: ''Mechanical and electronic properties of strained Ge nanowires using ab initio real-space pseudopotentials,'' Phys. Rev. B 86, 115331 (2012).

J.E. Moussa, P. A. Schultz, and J.R. Chelikowsky: ''Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space,'' J. Chem. Phys. 136, 204117 (2012).

Z.-H. Huang and J.R. Chelikowsky: ''Real-space pseudopotential calculations for graphene dots embedded in hexagonal boron nitride,'' Solid State Commun. 152, 1191 (2012).

Y. Saad, D. Gao, T. Ngo, S. Bobbitt, J.R. Chelikowsky and W. Andreoni, "Data mining for materials: Computational experiments with AB compounds,'' Phys. Rev. B 85, 104104 (2012)

N. Marom, M. Kim, J.R. Chelikowsky: "Cluster Structure Selection Based on Highest Vertical Electron Affinity: The Case of TiO2 Clusters,'' Phys. Rev. Lett. 108, 106801 (2012)

K.H. Khoo, T.L. Chan, M. Kim and J.R. Chelikowsky: "Ab Initio Molecular Dynamics Simulations of Molten Al1-xSix Alloys,'' Phys. Rev. B 84, 214203 (2011)

J.R. Chelikowsky and Y. Saad: "A Spectrum Slicing Method for the Kohn-Sham Problem,'' Comp. Phys. Comm. 183, 497 (2012).

G. Schofield, J.R. Chelikowsky and Y. Saad: "A Spectrum Slicing Method for the Kohn-Sham Problem,'' Comp. Phys. Comm. 183, 497 (2012).

J.E. Moussa, N. Marom and J.R. Chelikowsky: "Theoretical design of a shallow donor complex in diamond from a molecular precursor,'' Phys. Rev. Lett. 108, 226404 (2012).

M. Kim, K.H. Khoo and J.R. Chelikowsky: "Ab Initio simulations of liquid and amorphous silicon dioxide,'' Phys. Rev. B 86, 054104 (2012),

Y. Saad, D. Gao, T. Ngo, S. Bobbitt, J.R. Chelikowsky and W. Andreoni, "Data mining for materials: Computational experiments with AB compounds,'' Phys. Rev. B 85, 104104 (2012).

N. Marom, M. Kim, J.R. Chelikowsky: "Cluster Structure Selection Based on Highest Vertical Electron Affinity: The Case of TiO2 Clusters,'' Phys. Rev. Lett. 108, 106801 (2012).

K.H. Khoo, T.L. Chan, M. Kim and J.R. Chelikowsky: ``Ab Initio Molecular Dynamics Simulations of Molten Al-Si Alloys,'' Phys. Rev. B 84, 214203 (2011).

T.-L. Chan, S. Zhang and J.R. Chelikowsky: "Charged dopants in semiconductor nanowires with partially periodic boundary conditions,'' Phys. Rev. B 83, 245440 (2011).

N. Marom, J. E. Moussa, X. Ren, A. Tkatchenko, and J.R. Chelikowsky: "Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory,'' Phys. Rev. B 84, 245115 (2011).

N. Marom, X. Ren, J. R. Chelikowsky, and L. Kronik: Electronic Structure of Copper Phthalocyanine From G0W0$ Calculations, Phys. Rev. B 84, 195143 (2011).

M. Jain, J.R. Chelikowsky and S.G. Louie: "Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia,'' Phys. Rev. Lett. 107, 216803 (2011).

N. Sai, K. Leung and J.R. Chelikowsky: "Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics,'' Phys. Rev. B 83, 121309 (2011).

J.R. Chelikowsky, T.-L. Chan, M.M.G Alemany and G. Dalpian: "Computational studies of doped nanostructures,'' Rep. Prog. Phys. 74, 046501 (2011).

L. Tortajada, L. V. Besteiro, M. L. Tiago, L. J. Gallego, J. R. Chelikowsky, and M. M. G. Alemany: "Multidimensional nanoscale materials from fused quantum dots,'' Phys. Rev. B 84, 205326 (2011).

K. H. Khoo, J. T. Arantes, J. R. Chelikowsky, and G. M. Dalpian: "First-Principles Calculations of Lattice-Strained Core-Shell Nanocrystals," Physical Review B 84, 075311 (2011).

M. Jain, J.R. Chelikowsky and S.G. Louie: "Reliability of Hybrid Functionals in Predicting Band Gaps,'' Phys. Rev. Lett. 107, 216806 (2011).

T.-L. Chan, J. R. Chelikowsky and S. B. Zhang: " An effective one-particle theory for formation energies in doping Si nanostructures,'' Appl. Phys. Lett. 98, 133116 (2011).

N. Sai, K. Leung and J.R. Chelikowsky: "Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics,'' Phys. Rev. B 83, 121309 (2011).

J.R. Chelikowsky, T.-L. Chan, M.M.G Alemany and G. Dalpian: "Computational studies of doped nanostructures,'' Rep. Prog. Phys. 74, 046501 (2011).

J.R. Chelikowsky: "Algorithms for Predicting the Physical Properties of Nanocrystals and Large Clusters,'' Computational Nanoscience , Computational Nanoscience, RSC Theoretical and Computational Chemistry Series No. 4, editor: Elena Bichoutskaia, (Royal Society of Chemistry, London, 2011), p. 1.

J.R. Chelikowsky: "Electrons in Semiconductors: Empirical and ab initio Pseudopotential Theories,'' Bhattacharya P, Fornari R and Kamimura H, (eds.), Comprehensive Semiconductor Science and
Technology , volume 1, pp. 141 (Elsevier, Amsterdam, 2011).

J.R. Chelikowsky: "Tools for Predicting Nanomaterial Properties,'' Handbook of Nanophysics 1 , K. Sattler, editor in chief. (Taylor and Francis, Boca Raton, 2011), p.3-1.

K.H. Khoo, A.T. Zayak, H. Kwak and J.R. Chelikowsky: "First-principles study of confinement effects on the Rahman spectra of Si Nanocrystals," Phys. Rev. Lett. 105, 115504 (2010).

I. Vasliev and J.R. Chelikowsky: "Real-space calculations of atomic and molecular polarizabilities using asymptotically correct exchange-correlation potentials,'' Phys. Rev. A 81, 012502 (2010).

J. Han, T.-L. Chan and J. R. Chelikowsky: "Quantum confinement, core level shifts, and dopant segregation in P-doped Si <110> nanowires," Phys. Rev. B 82, 153413 (2010).

Y. Saad, J.R. Chelikowsky and S. Shontz: Numerical Methods for Electronic Structure Calculations of Materials, SIAM Review, 52, 3 (2010).

T.-L. Chan and J.R. Chelikowsky: Controlling diffusion in semiconductor nanostructures by size and dimensionality,Nano Letters 10, 821 (2010).

J.-H. Eom, T.-L. Chan and J.R. Chelikowsky: The role of vacancies on B doping in Si nanocrystals,Solid State Commun. 150, 130 (2010).

M. Lopez del Puerto, M. Jain, and J.R. Chelikowsky: Time-dependent density functional theory calculation of the Stokes shift in hydrogenated silicon clusters,Phys. Rev. B 81, 035309 (2010).