H. Kwak, M. L. Tiago and J. R. Chelikowsky: "Quantum Confinement and Strong Coulombic Correlation in ZnO Nanocrystals,” Solid State Commun. 145, 227 (2008).
L. Kong and J.R. Chelikowsky: “Transport properties of transition–metal–encapsulated Si cages,” Phys. Rev. B 77, 073401 (2008).
M.M.G. Alemany, X. Huang, M. L. Tiago , L.J. Gallego, and J.R. Chelikowsky: “Ab initio calculations for p–type Doping in 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).
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).
L. Kong, J.R. Chelikowsky, J.B. Neaton, and S.G. Louie: "Real–space pseudopotential calculations of spin–dependent electron transport in quantum point contacts,” Phys. Rev. B 76, 235422 (2007).
D. Naveh, L. Kronik, M.L. Tiago and J.R. Chelikowsky: "Real–Space Pseudopotential method for Spin–Orbit Coupling within Density Functional Theory,” Phys. Rev. B 76, 153407 (2007).
M. M. G. Alemany, R. C. Longo, L. J. Gallego, D. J. Gonzalez, L.E. Gonzalez, M. L. Tiago and J.R. Chelikowsky: "Ab initio molecular dynamics simulations of the static, dynamic and electronic properties of liquid lead. A study based on a real–space implementation of density–functional theory," Phys. Rev. B 76, 214203 (2007).
T.L. Chan, M.L. Tiago, and J.R. Chelikowsky: "Algorithms for Defects in Nanostructures,” Physica B 401–402, 531 (2007).
S. Beckman and J.R. Chelikowsky: "The structure and properties of vacancies in Si nano–crystals calculated by real space pseudopotential methods,” Physica B 401–402, 537 (2007)
M.M.G. Alemany, X. Huang, M.L. Tiago, and J.R. Chelikowsky: "p–type Doping in Indium Phosphide Nanowires: the Role of Dimensionality and Quantum Confinement in the Acceptor Impurity States,” Nano Lett. 7, 1878 (2007).
J.R. Chelikowsky, M.L. Tiago, Y. Saad, and Y. Zhou: "Algorithms for the Evolution of Electronic Properties in Nanocrystals,” Comp. Phys. Comm. 177, 1 (2007).
M.M.G. Alemany, M. Jain, M. L. Tiago, Y. Zhou, Y. Saad and J.R. Chelikowsky: "Efficient first principles calculations of the electronic structure of periodic systems,” Comp. Phys. Comm. 177, 339 (2007).
M. Lopez del Puerto, M.L. Tiago and J.R. Chelikowsky: "Ab initio calculation of temperature effects in the optical response of open–shell sodium clusters,” J. Chem. Phys. 127, 144311 (2007).
A. Sitt, L. Kronik, S. Ismail–Beigi and J.R. Chelikowsky: "Excited state forces within time–dependent density functional theory: A real–space, frequency domain approach,” Phys. Rev. A 76, 054501 (2007).
G. Rollmann, M.E. Gruner, A. Hucht, P. Entel, M.L. Tiago and J.R. Chelikowsky: "Shell–wise Mackay transformation in iron nano–clusters,” Phys. Rev. Lett. 99, 083402 (2007).
K.S. Nakayama, M.M.G. Alemany, H. Kwak, T. Sugano, K. Ohmori, J.R. Chelikowsky and J.H. Weaver, "Electronic Structure of Si(001)-c(4x2) Analyzed by Scanning Tunneling Spectroscopy and Ab Initio Simulations," Phys. Rev. B 73, 035330 (2006).
L. Kronik, M.L. Tiago, M. Lopez del Puerto, and J.R. Chelikowsky, "PARSEC-the pseudopotential algorithm for real space electronic structure calculations: recent advances and novel applications to nano-structures," phys. stat. solidi (b) 243, 1063 (2006).
G. Dalpian, M.L. Tiago, M. Lopez del Puerto, and J.R. Chelikowsky, "Symmetry considerations for semiconductor nanocrystals," Nano Letters 6, 501 (2006).
G. Dalpian and J.R. Chelikowsky, "Self-purification on semiconductor nanocrystals," Phys. Rev. Lett. 96, 226802 (2006).
Y. Saad, Y. Zhou, C. Bekas, M. Tiago and J.R. Chelikowsky, "Diagonalization methods in PARSEC," phys. stat. sol. (b) 243, 2188 (2006).
J.R. Chelikowsky, E. Kaxiras and R.M. Wentzcovitch, "Theory of Spintronic Materials," phys. stat. sol. (b) 243, 2133 (2006).
M.L. Tiago and J.R. Chelikowsky, "Confinement effects in the optical properties of semiconductors," phys. stat. sol. (b) 243, 2151 (2006).
L. Wang, K. Umemto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, "Composition controlled spin polarization in Co1-xFexS2: Electronic, magnetic, and thermodynamic properties," Phys. Rev. B 73, 144402 (2006).
K. Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton, "Electronic structure of Co(1-x)FexS2," physica status solidi (b) 243, 2117 (2006).
T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, and S. de Gironcoli, "Pressure induced high spin to low spin transition in magnesiowustite," physica status solidi (b) 243, 2111 (2006).
A. Stathopoulos, "Using the PRIMME eigensolver in materials science applications," physica status solidi (b) 243, 2198 (2006).
S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "First-principles studies of the electronic structure of cyclopentene on Si(001): density functional theory and GW calculations," physica status solidi (b) 243, 2048 (2006).
W. Zhu and E. Kaxiras, "The Nature of Contact between Pd Leads and Semiconducting Carbon Nanotubes," Nano Letters 6, 1415 (2006).
S. Beckman, J. Han, and J.R. Chelikowsky: "Role of Quantum Confinement in Ge Nanowires,” Phys. Rev. B 74, 165314 (2006).
M.L. Tiago, Y. Zhou, M.M.G. Alemany, Y. Saad, J.R. Chelikowsky: "The Evolution of Magnetism in Iron from the Atom to the Bulk,” Phys. Rev. Lett. 97, 147201 (2006).
N.S. Norberg, G.M. Dalpian, J.R. Chelikowsky, and D.R. Gamelin: "Vacuum Pinning of Magnetic Impurity Levels in Quantum Confined Semiconductors,” Nano Letters 6, 2887 (2006).
Y. Zhou, Y. Saad, M.L. Tiago, and J.R. Chelikowsky: "Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration,” Phys. Rev. E 74, 066704 (2006).
C. Bekas, Y. Saad, M.L. Tiago and J.R. Chelikowsky, "Computing Charge Densities with Partially Reorthogonalized Lanczos," Comp. Phys. Comm. 171, 175 (2005).
E. Ko, M.M.G. Alemany, J.J. Derby and J.R. Chelikowsky, "Ab Initio simulations of nonstoichiometric Cd_x Te_1-x liquids," J. of Chem. Phys. 123, 084508 (2005).
M.L. Tiago and J.R. Chelikowsky, "First Principles GW-BSE excitations in organic molecules," Solid State Comm. 136, 333 (2005).
M. Lopez, M.L. Tiago, I. Vasiliev and J.R. Chelikowsky, "Real space pseudopotential calculations of the ground state and excited state properties of the water molecule," Phys. Rev. A 72, 052504 (2005).
G. Nesher, L. Kronik and J.R. Chelikowsky, "Ab initio absorption spectra of Ge nanocrystals", Phys. Rev. B 71, 035344 (2005).
X. Huang, Eric Lindgren and J.R. Chelikowsky, "Surface passivation method for semiconductor nanostructures," Phys. Rev. B 71, 165328 (2005).
S. Li, M.M.G. Alemany, and J.R. Chelikowsky, "Ab initio calculations of the photoelectron spectra of transition metal clusters," Phys. Rev. B 71, 165433 (2005).
X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik, "Size dependent spintronic properties of dilute magnetic semiconductor nanocrystals," Phys. Rev. Lett. 94, 2368 (2005).
E. L. de la Grandmaison, S.B. Gowda, Y. Saad, M.Tiago, and J.R. Chelikowsky, "An Efficient Computation of the Coupling Matrix in Time Dependent Density Functional Theory," Comp. Phys. Comm. 167, 7 (2005).
L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, "Co1-xFexS2: a tunable source of highly spin polarized electrons," Phys. Rev. Lett. 94, 056602 (2005).
Y. Mo, K. Varga, E. Kaxiras and Z. Zhang, "Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces," Phys. Rev. Lett. 94, 155503 (2005).
X. Huang, A. Makmal, J.R. Chelikowsky and L. Kronik: “Size dependent spintronic properties of dilute magnetic semiconductor nanocrystals,” Phys. Rev. Lett. 94, 236801 (2005).
X. Huang, E. Lindgren and J.R. Chelikowsky: “Passivating semiconductor nanostructures,” Phys. Rev. B. 71, 165328 (2005).
G. Nesher, L. Kronik and J.R. Chelikowsky: “Ab initio absorption spectra of Ge nanocrystals,” Phys. Rev. B 71, 035344 (2005).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, “ Ab initio calculations for the photoelectron spectra of transition metal clusters,” Phys. Rev. B 71, 165433 (2005).
E. L. de la Grandmaison, S.B. Gowda, Y. Saad, M.Tiago, and J.R. Chelikowsky, “ An Efficient Computation of the Coupling Matrix in Time Dependent Density Functional Theory,” Comp. Phys. Comm. 167, 7 (2005).
Y. Mo, K. Varga, E. Kaxiras, and Z. Zhang, “Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces,” Phys. Rev. Lett. 94, 155503 (2005).
L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton, “Co1-xFexS2: a tunable source of highly spin-polarized electrons,” Phys. Rev. Lett. 94, 056602 (2005).
M.E. Dieckmann, B. Eliassson, A. Stathopoulos and A. Ynnermann, “ Connecting shock velocities to electron injection by electrostatic waves,” Phys. Rev. Lett. 92, 65006 (2004).
F.C. Chuang, C.Z. Wang, S. Ogut, J.R. Chelikowsky and K.M. Ho, “Melting of small Sn clusters by ab initio molecular dynamics simulations,” Phys. Rev. B 69, 165408 (2004).
W.G. Zhu, H.H. Weitering, E.G. Wang, E. Kaxiras, and Z. Zhang, “Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: Subsurface segregation versus intermixing,” Phys. Rev. Lett. 93, 126102 (2004).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, “Ab initio calculations for the photoelectron spectra of vanadium clusters,” J. Chem. Phys. 121, 5893 (2004).
L. Kronik, M. Jain, and J.R. Chelikowsky: “Electronic structure and spin-polarization of MnGaP,” Appl. Phys. Lett. 85, 2014 (2004).
D. Melnikov and J.R. Chelikowsky: “Quantum Confinement in Phosphorus Doped Silicon Nanocrystals” Phys. Rev. Lett. 92, 046802 (2004).
D. Melnikov and J.R. Chelikowsky: “ Electronic affinities and ionization energies in Si and Ge nanocrystals” Phys. Rev. B 69, 113305 (2004).
M.M.G. Alemany, M. Jain, J.R. Chelikowsky and L. Kronik: “A real space pseudopotential method for computing the electronic properties of periodic systems,” Phys. Rev. B 69, 075101 (2004).
J.R. Chelikowsky and Y. Saad: “Electronic Structure of Clusters and Nanocrystals, Handbook of Theoretical and Computational Nanotechnology,” Editors: Michael Rieth and Wolfram Schommers. (American Scientific), in press. (February 2004)
W. Zhu, H. H. Weitering, E. G. Wang, E. Kaxiras and Z. Zhang, "Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing," Phys. Rev. Lett. 93, 126102 (2004).
E. Ko, M. M. G. Alemany and J.R. Chelikowsky, "Viscosities of liquid CdTe near the melting point from ab initio molecular dynamics calculations," J. Chem. Phys. 121, 942 (2004).
S. Li, M.M.G. Alemany and J.R. Chelikowsky, "Ab initio calculations for the photoelectron spectra of vanadium clusters," J. Chem. Phys. 121, 5893 (2004).
L. Kronik, M. Jain, and J.R. Chelikowsky, "Electronic structure and spin-polarization of MnGaP," Appl. Phys. Lett. 85, 2014 (2004).
S. Ogut and J.R. Chelikowsky, “Charge State Dependent Jahn-Teller Distortions of the E-Center Defect in Crystalline Si,” Phys. Rev. Lett. 91, 235503 (2003).
E. Ko, M. M. G. Alemany and J.R. Chelikowsky, “Viscosities of liquid CdTe near melting point from ab initio molecular dynamics calculations,” J. Chem. Phys. (submitted).