Institute for Computational Engineering and Sciences
National Science Foundation
US Department of Energy
Welch Foundation
CURRENT RESEARCH INTERESTS:
• Quantum models for functionalized nanostructures
• Simulations of liquids and crystal growth
• Simulated images from probe microscopies
• Defects in oxides
• Materials informatics
• High performance algorithms for the electronic structure problem
CITATIONS (GOOGLE SCHOLAR): HERE
Presentations (Password required): HERE
RECENT PUBLICATIONS
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. (in press).
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. 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. 1–41 (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).
H. Kwak and J.R. Chelikowsky: “Size-dependent Spin-polarization of Carbon-doped ZnO Nanocrystals,” Applied Phys. Lett. 95, 263108 (2009).
L. V. Besteiro, L. Tortajada, M. L. Tiago, L.J. Gallego, J. R. Chelikowsky, and M. M. G. Alemany: “Efficient n-type doping of zinc-blende III-V semiconductor quantum dots,” Phys. Rev. B. 81, 121307 (2010).
M. Tiago, J. C. Idrobo, S. Ogut J. Jellinek, and J. R. Chelikowsky: “Electronic and Optical Excitations in Ag_n (n=1-8) Clusters: Comparison of Density Functional and Many-Body Theories,”Phys. Rev. B 79, 155419 (2009).
K.H. Khoo and J.R. Chelikowsky: “Theoretical Study of Electron Transport across Carbon Nanotube Junctions Decorated with Au Nanoparticles,” Phys. Rev. B 79, 205422 (2009).
T.-L. Chan, C. Z. Wang, K. M. Ho, and J.R. Chelikowsky: “Efficient first-principles simulation of non-contact atomic force microscopy for structural analysis,” Phys. Rev. Lett. 102, 176101 (2009).
T.-L. Chan, A. T. Zayak, G. M. Dalpian, and J. R. Chelikowsky: “Role of Confinement on Diffusion Barriers in Semiconductor Nanocrystals,” Phys. Rev. Lett. 102, 025901 (2009).
J.R. Chelikowsky, A. T. Zayak, T.-L. Chan, M. L. Tiago, Y. Zhou and Y. Saad: “Algorithms for the Electronic and Vibrational Properties of Nanocrystals,” J. Phys. Cond. Matter 21, 064207 (2009).
H. Kwak, M.L. Tiago, T.-L. Chan, and J.R. Chelikowsky: “The Role of Quantum Confinement and Hyperfine Splitting in Li Doped ZnO Nanocrystals,'” Phys. Rev. B 78, 195324 (2008)
M. M. G. Alemany, L. Tortajada, X. Huang, M.L. Tiago,L.J. Gallego, and J.R. Chelikowsky: “The role of dimensionality and quantum confinement in p-type semiconductor indium phosphide nanomaterials,” Phys. Rev. B 78, 233101 (2008).
H. Kwak, M. L. Tiago and J. R. Chelikowsky: “Quantum Confinement and Strong Coulombic Correlation in ZnO Nanocrystals,” Solid State Commun. 145, 227 (2008).
T.-L. Chan, M. L. Tiago, E. Kaxiras and J.R. Chelikowsky, “Size Limits on Doping Phosphorus into Silicon Nanocrystals,” Nano Letters 8, 596 (2008).
M. Lopez del Puerto, M.L. Tiago, and J.R. Chelikowsky: “Ab initio methods for the optical properties of CdSe clusters,” Phys. Rev. B 77, 045404 (2008).
L. Kong and J.R. Chelikowsky: “Transport properties of transition-metal-encapsulated Si cages,” Phys. Rev. B 77, 073401 (2008).
A.T. Zayak, S. Beckman, M. Tiago, P. Entel, and J.R. Chelikowsky: “Switchable Heusler Clusters,” J. Appl. Phys. 104, 074307 (2008).
M.M.G. Alemany, X. Huang, M. L. Tiago , L.J. Gallego, and J.R. Chelikowsky: “Ab initio calculations for p-type doped bulk indium phosphide,” Solid State Commun. 146, 245 (2008).
N. Sai, M.L. Tiago, J.R. Chelikowsky, and F. A. Reboredo: “Optical spectra and exchange-correlation effects in molecular crystals,” Phys. Rev. B 77, 161306 (2008).
A.T. Zayak, P. Entel, and J.R. Chelikowsky: “Minority spin polarization and surface magnetic enhancement in Heusler clusters,” Phys. Rev. B 77, 212401 (2008).
H. Kwak, M.L. Tiago, T.-L. Chan and J.R. Chelikowsky: “Hyperfine splitting of partially ionized Li donors in ZnO nanocrystals,” Chem. Phys. Lett. 454, 337 (2008).
A. Natan, A. Mor, D. Naveh, L. Kronik, M.L. Tiago, S.P. Beckman and J.R. Chelikowsky: “Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems,” Phys. Rev. B 78, 075109 (2008).
J. Han, M. L. Tiago, T.-L. Chan, and J. R. Chelikowsky: “Real-Space First-Principles Method for the Electronic Structure of One Dimensional Periodic Systems,” J. Chem. Phys. 129, 144109 (2008).