James R. Chelikowsky - Publications

Affiliations: 
Physics University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Condensed Matter Physics, Theory Physics

117 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Gao W, Chelikowsky JR. Accelerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting. Journal of Chemical Theory and Computation. PMID 32074452 DOI: 10.1021/acs.jctc.9b01025  0.36
2019 Tian Y, Gao W, Henriksen E, Chelikowsky JR, Yang L. Optically Driven Magnetic Phase Transition of Monolayer RuCl. Nano Letters. PMID 31637915 DOI: 10.1021/acs.nanolett.9b02523  0.36
2019 Gao W, Chelikowsky JR. A real-space based benchmark of GW calculations on GW100: effects of semi-core orbitals and orbital reordering. Journal of Chemical Theory and Computation. PMID 31424933 DOI: 10.1021/acs.jctc.9b00520  0.36
2018 Gao W, Chelikowsky JR. Accuracy of Partial Core Corrections using Fourier Transforms in Pseudopotential-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 30398867 DOI: 10.1021/acs.jctc.8b00820  0.36
2018 Gao W, Hung L, Ogut S, Chelikowsky JR. The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations. Physical Chemistry Chemical Physics : Pccp. PMID 29978876 DOI: 10.1039/c8cp02377h  0.36
2017 Gao L, Souto-Casares J, Chelikowsky JR, Demkov AA. Orientation dependence of the work function for metal nanocrystals. The Journal of Chemical Physics. 147: 214301. PMID 29221414 DOI: 10.1063/1.4991725  0.56
2016 Garrett BF, Azuri I, Kronik L, Chelikowsky JR. Real-space pseudopotential method for computing the vibrational Stark effect. The Journal of Chemical Physics. 145: 174111. PMID 27825233 DOI: 10.1063/1.4965918  0.56
2016 Bobbitt NS, Chelikowsky JR. Real-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals. The Journal of Chemical Physics. 144: 124110. PMID 27036430 DOI: 10.1063/1.4943970  1
2016 Gearba RI, Kim M, Mueller KM, Veneman PA, Lee K, Holliday BJ, Chan CK, Chelikowsky JR, Tutuc E, Stevenson KJ. Atomically Resolved Elucidation of the Electrochemical Covalent Molecular Grafting Mechanism of Single Layer Graphene Advanced Materials Interfaces. 3. DOI: 10.1002/admi.201600196  1
2015 Souto-Casares J, Chan TL, Chelikowsky JR, Ho KM, Wang CZ, Zhang SB. Structural evolution of the Pb/Si(111) interface with metal overlayer thickness Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.094103  1
2015 Chan TL, Lee AJ, Chelikowsky JR. Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.235445  0.56
2015 Chelikowsky JR, Cohen ML. Semiconductors: A pillar of pure and applied physics Journal of Applied Physics. 117. DOI: 10.1063/1.4913838  1
2015 Chan TL, Souto-Casares J, Chelikowsky JR, Ho KM, Wang CZ, Zhang SB. The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces Solid State Communications. 217: 43-46. DOI: 10.1016/j.ssc.2015.05.014  1
2014 Chan TL, Lee AJ, Mok AW, Chelikowsky JR. Interaction range of P-dopants in Si[110] nanowires: determining the nondegenerate limit. Nano Letters. 14: 6306-13. PMID 25343617 DOI: 10.1021/nl502703z  0.56
2014 Bobbitt NS, Sai N, Marom N, Kim M, Chelikowsky JR. Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures. The Journal of Chemical Physics. 141: 094309. PMID 25194374 DOI: 10.1063/1.4893478  1
2014 Jain M, Deslippe J, Samsonidze G, Cohen ML, Chelikowsky JR, Louie SG. Improved quasiparticle wave functions and mean field for G0W0 calculations: Initialization with the COHSEX operator Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.115148  1
2014 Khoo KH, Chelikowsky JR. First-principles study of vibrational modes and Raman spectra in P-doped Si nanocrystals Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.195309  1
2014 Zhou Y, Chelikowsky JR, Saad Y. Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation Journal of Computational Physics. 274: 770-782. DOI: 10.1016/j.jcp.2014.06.056  1
2013 Marom N, DiStasio RA, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Many-body dispersion interactions in molecular crystal polymorphism. Angewandte Chemie (International Ed. in English). 52: 6629-32. PMID 23681762 DOI: 10.1002/anie.201301938  1
2013 Huang Z, Crespi VH, Chelikowsky JR. Electronic properties of mixed-phase graphene/h-BN sheets using real-space pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.235425  1
2012 Sai N, Gearba R, Dolocan A, Tritsch JR, Chan WL, Chelikowsky JR, Leung K, Zhu X. Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment. The Journal of Physical Chemistry Letters. 3: 2173-7. PMID 26295767 DOI: 10.1021/jz300744r  1
2012 Moussa JE, Marom N, Sai N, Chelikowsky JR. Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping. Physical Review Letters. 108: 226404. PMID 23003633 DOI: 10.1103/PhysRevLett.108.226404  1
2012 Moussa JE, Schultz PA, Chelikowsky JR. Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space. The Journal of Chemical Physics. 136: 204117. PMID 22667550 DOI: 10.1063/1.4722993  1
2012 Schofield G, Saad Y, Chelikowsky JR. Quantum algorithms for predicting the properties of complex materials Acm International Conference Proceeding Series. DOI: 10.1145/2335755.2335820  1
2012 Marom N, Caruso F, Ren X, Hofmann OT, Körzdörfer T, Chelikowsky JR, Rubio A, Scheffler M, Rinke P. Benchmark of GW methods for azabenzenes Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.245127  1
2012 Kim M, Khoo KH, Chelikowsky JR. Simulating liquid and amorphous silicon dioxide using real-space pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.054104  1
2012 Schofield G, Chelikowsky JR, Saad Y. A spectrum slicing method for the Kohn-Sham problem Computer Physics Communications. 183: 497-505. DOI: 10.1016/j.cpc.2011.11.005  1
2011 Jain M, Chelikowsky JR, Louie SG. Reliability of hybrid functionals in predicting band gaps. Physical Review Letters. 107: 216806. PMID 22181911 DOI: 10.1103/PhysRevLett.107.216806  1
2011 Jain M, Chelikowsky JR, Louie SG. Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia. Physical Review Letters. 107: 216803. PMID 22181908 DOI: 10.1103/PhysRevLett.107.216803  1
2011 Marom N, Moussa JE, Ren X, Tkatchenko A, Chelikowsky JR. Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.245115  1
2011 Khoo KH, Chan TL, Kim M, Chelikowsky JR. Ab initio molecular dynamics simulations of molten Al 1-xSi x alloys Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.214203  1
2011 Tortajada L, Besteiro LV, Tiago ML, Gallego LJ, Chelikowsky JR, Alemany MMG. Multidimensional nanoscale materials from fused quantum dots Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.205326  1
2011 Marom N, Ren X, Moussa JE, Chelikowsky JR, Kronik L. Electronic structure of copper phthalocyanine from G0W 0 calculations Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.195143  1
2011 Khoo KH, Arantes JT, Chelikowsky JR, Dalpian GM. First-principles calculations of lattice-strained core-shell nanocrystals Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.075311  1
2011 Sai N, Leung K, Chelikowsky JR. Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.121309  1
2010 Khoo KH, Zayak AT, Kwak H, Chelikowsky JR. First-principles study of confinement effects on the Raman spectra of Si nanocrystals. Physical Review Letters. 105: 115504. PMID 20867585 DOI: 10.1103/PhysRevLett.105.115504  1
2010 Chan TL, Chelikowsky JR. Controlling diffusion of lithium in silicon nanostructures. Nano Letters. 10: 821-5. PMID 20121259 DOI: 10.1021/nl903183n  0.56
2010 Khoo KH, Kim M, Schofield G, Chelikowsky JR. Ab initio molecular dynamics simulations using a Chebyshev-filtered subspace iteration technique Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.064201  1
2010 Besteiro LV, Tortajada L, Tiago ML, Gallego LJ, Chelikowsky JR, Alemany MMG. N-type doping via avoiding the stabilization of DX centers in InP quantum dots Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.121307  1
2010 Lopez Del Puerto M, Jain M, Chelikowsky JR. Time-dependent density functional theory calculations for the Stokes shift in hydrogenated silicon clusters Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.035309  1
2010 Vasiliev I, Chelikowsky JR. Real-space calculations of atomic and molecular polarizabilities using asymptotically correct exchange-correlation potentials Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/PhysRevA.82.012502  1
2009 Chelikowsky JR, Zayak AT, Chan TL, Tiago ML, Zhou Y, Saad Y. Algorithms for the electronic and vibrational properties of nanocrystals. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 064207. PMID 21715910 DOI: 10.1088/0953-8984/21/6/064207  1
2009 Chan TL, Wang CZ, Ho KM, Chelikowsky JR. Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis. Physical Review Letters. 102: 176101. PMID 19518799  0.56
2009 Chan TL, Zayak AT, Dalpian GM, Chelikowsky JR. Role of confinement on diffusion barriers in semiconductor nanocrystals. Physical Review Letters. 102: 025901. PMID 19257292 DOI: 10.1103/PhysRevLett.102.025901  0.56
2009 Chelikowsky JR, Saad Y, Chan TL, Tiago ML, Zayak AT, Zhou Y. Pseudopotentials on grids: Application to the electronic, optical, and vibrational properties of silicon nanocrystals Journal of Computational and Theoretical Nanoscience. 6: 1247-1261. DOI: 10.1166/jctn.2009.1173  1
2009 Khoo KH, Chelikowsky JR. Electron transport across carbon nanotube junctions decorated with Au nanoparticles: Density functional calculations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.205422  1
2009 Tiago ML, Idrobo JC, Öǧüt S, Jellinek J, Chelikowsky JR. Electronic and optical excitations in Agn clusters (n=1-8): Comparison of density-functional and many-body theories Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.155419  1
2009 Kwak H, Chelikowsky JR. Size-dependent induced magnetism in carbon-doped ZnO nanostructures Applied Physics Letters. 95. DOI: 10.1063/1.3279156  1
2009 Vasiliev I, del Puerto ML, Jain M, Lugo-Solis A, Chelikowsky JR. Application of time-dependent density-functional theory to molecules and nanostructures Journal of Molecular Structure: Theochem. 914: 115-129. DOI: 10.1016/j.theochem.2009.04.019  1
2008 Han J, Tiago ML, Chan TL, Chelikowsky JR. Real space method for the electronic structure of one-dimensional periodic systems. The Journal of Chemical Physics. 129: 144109. PMID 19045136 DOI: 10.1063/1.2988316  1
2008 Chan TL, Tiago ML, Kaxiras E, Chelikowsky JR. Size limits on doping phosphorus into silicon nanocrystals. Nano Letters. 8: 596-600. PMID 18154366 DOI: 10.1021/nl072997a  1
2008 Alemany MMG, Tortajada L, Huang X, Tiago ML, Gallego LJ, Chelikowsky JR. Role of dimensionality and quantum confinement in p -type semiconductor indium phosphide quantum dots Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/PhysRevB.78.233101  1
2008 Kwak H, Tiago ML, Chan TL, Chelikowsky JR. Role of quantum confinement and hyperfine splitting in lithium-doped ZnO nanocrystals Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/PhysRevB.78.195324  1
2008 Natan A, Benjamini A, Naveh D, Kronik L, Tiago ML, Beckman SP, Chelikowsky JR. Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/PhysRevB.78.075109  1
2008 Sai N, Tiago ML, Chelikowsky JR, Reboredo FA. Optical spectra and exchange-correlation effects in molecular crystals Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.161306  1
2008 Lopez Del Puerto M, Tiago ML, Chelikowsky JR. Ab initio methods for the optical properties of CdSe clusters Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.045404  1
2008 Zayak AT, Beckman SP, Tiago ML, Entel P, Chelikowsky JR. Switchable Ni-Mn-Ga Heusler nanocrystals Journal of Applied Physics. 104. DOI: 10.1063/1.2988189  1
2008 Alemany MMG, Huang X, Tiago ML, Gallego LJ, Chelikowsky JR. Ab initio calculations for p-type doped bulk indium phosphide Solid State Communications. 146: 245-248. DOI: 10.1016/j.ssc.2008.02.019  1
2008 Kwak H, Tiago ML, Chelikowsky JR. Quantum confinement and strong coulombic correlation in ZnO nanocrystals Solid State Communications. 145: 227-230. DOI: 10.1016/j.ssc.2007.11.004  1
2008 Kwak H, Tiago ML, Chan TL, Chelikowsky JR. Hyperfine splitting of partially ionized Li donors in ZnO nanocrystals Chemical Physics Letters. 454: 337-340. DOI: 10.1016/j.cplett.2008.02.046  1
2007 Lopez del Puerto M, Tiago ML, Chelikowsky JR. Ab initio calculation of temperature effects in the optical response of open-shell sodium clusters. The Journal of Chemical Physics. 127: 144311. PMID 17935399 DOI: 10.1063/1.2755720  1
2007 Rollmann G, Gruner ME, Hucht A, Meyer R, Entel P, Tiago ML, Chelikowsky JR. Shellwise Mackay transformation in iron nanoclusters. Physical Review Letters. 99: 083402. PMID 17930948 DOI: 10.1103/PhysRevLett.99.083402  1
2007 Kong L, Chelikowsky JR, Neaton JB, Louie SG. Real-space pseudopotential calculations of spin-dependent electron transport in magnetic molecular junctions Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.235422  1
2007 Alemany MMG, Longo RC, Gallego LJ, González DJ, González LE, Tiago ML, Chelikowsky JR. Ab initio molecular dynamics simulations of the static, dynamic, and electronic properties of liquid Pb using real-space pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.214203  1
2007 Naveh D, Kronik L, Tiago ML, Chelikowsky JR. Real-space pseudopotential method for spin-orbit coupling within density functional theory Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.153407  1
2007 Sitt A, Kronik L, Ismail-Beigi S, Chelikowsky JR. Excited-state forces within time-dependent density-functional theory: A frequency-domain approach Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/PhysRevA.76.054501  1
2007 Chan TL, Tiago ML, Chelikowsky JR. Doping nanocrystals and the role of quantum confinement Aip Conference Proceedings. 931: 555-562. DOI: 10.1063/1.2799436  1
2007 Derby JJ, Chelikowsky JR, Sinno T, Dai B, Kwon YI, Lun L, Pandy A, Yeckel A. Large-scale numerical modeling of melt and solution crystal growth Aip Conference Proceedings. 916: 139-158. DOI: 10.1063/1.2751913  1
2007 Alemany MMG, Huang X, Tiago ML, Gallego LJ, Chelikowsky JR. The role of quantum confinement in p-type doped indium phosphide nanowires Nano Letters. 7: 1878-1882. DOI: 10.1021/nl070344o  1
2007 Beckman SP, Chelikowsky JR. The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods Physica B: Condensed Matter. 401: 537-540. DOI: 10.1016/j.physb.2007.09.016  1
2007 Chan TL, Tiago ML, Chelikowsky JR. Algorithms for defects in nanostructures Physica B: Condensed Matter. 401: 531-536. DOI: 10.1016/j.physb.2007.09.015  1
2007 Alemany MMG, Jain M, Tiago ML, Zhou Y, Saad Y, Chelikowsky JR. Efficient first-principles calculations of the electronic structure of periodic systems Computer Physics Communications. 177: 339-347. DOI: 10.1016/j.cpc.2007.04.003  1
2007 Chelikowsky JR, Tiago ML, Saad Y, Zhou Y. Algorithms for the evolution of electronic properties in nanocrystals Computer Physics Communications. 177: 1-5. DOI: 10.1016/j.cpc.2007.02.072  1
2006 Zhou Y, Saad Y, Tiago ML, Chelikowsky JR. Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 74: 066704. PMID 17280174 DOI: 10.1103/PhysRevE.74.066704  1
2006 Norberg NS, Dalpian GM, Chelikowsky JR, Gamelin DR. Energetic pinning of magnetic impurity levels in quantum-confined semiconductors. Nano Letters. 6: 2887-92. PMID 17163725 DOI: 10.1021/nl062153b  1
2006 Tiago ML, Zhou Y, Alemany MM, Saad Y, Chelikowsky JR. Evolution of magnetism in iron from the atom to the bulk. Physical Review Letters. 97: 147201. PMID 17155287 DOI: 10.1103/PhysRevLett.97.147201  1
2006 del Puerto ML, Tiago ML, Chelikowsky JR. Excitonic effects and optical properties of passivated CdSe clusters. Physical Review Letters. 97: 096401. PMID 17026380 DOI: 10.1103/PhysRevLett.97.096401  1
2006 Li S, Alemany MM, Chelikowsky JR. Real space pseudopotential calculations for copper clusters. The Journal of Chemical Physics. 125: 34311. PMID 16863354 DOI: 10.1063/1.2216698  0.88
2006 Dalpian GM, Chelikowsky JR. Self-purification in semiconductor nanocrystals. Physical Review Letters. 96: 226802. PMID 16803336 DOI: 10.1103/PhysRevLett.96.226802  0.56
2006 Dalpian GM, Tiago ML, Lopez del Puerto M, Chelikowsky JR. Symmetry considerations in CdSe nanocrystals. Nano Letters. 6: 501-4. PMID 16522051 DOI: 10.1021/nl0525094  1
2006 Beckman SP, Han J, Chelikowsky JR. Quantum confinement effects in Ge [110] nanowires Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.165314  1
2006 Alemany MMG, Chelikowsky JR. Ab initio calculations for the interconversion of optically active defects in amorphous silica Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.235211  1
2006 Tiago ML, Chelikowsky JR. Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.205334  1
2006 Kong L, Tiago ML, Chelikowsky JR. Real-space pseudopotential method for electron transport properties of nanoscale junctions Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.195118  1
2006 Zhou Y, Saad Y, Tiago ML, Chelikowsky JR. Self-consistent-field calculations using Chebyshev-filtered subspace iteration Journal of Computational Physics. 219: 172-184. DOI: 10.1016/j.jcp.2006.03.017  1
2006 Chelikowsky JR, Saad Y, Vasiliev I. Atoms and clusters Lecture Notes in Physics. 706: 259-269. DOI: 10.1007/3-540-35426-3_17  1
2006 Tiago ML, Chelikowsky JR. Confinement effects in the optical properties of semiconductor nanocrystals Physica Status Solidi (B) Basic Research. 243: 2151-2158. DOI: 10.1002/pssb.200666822  1
2006 Chelikowsky JR, Kaxiras E, Wentzcovitch Center For Computational Materials RM. Theory of spintronic materials Physica Status Solidi (B) Basic Research. 243: 2133-2150. DOI: 10.1002/pssb.200666817  1
2006 Saad Y, Zhou Y, Bekas C, Tiago ML, Chelikowsky J. Diagonalization methods in PARSEC Physica Status Solidi (B) Basic Research. 243: 2188-2197. DOI: 10.1002/pssb.200666816  1
2006 Kronik L, Makmal A, Tiago ML, Alemany MMG, Jain M, Huang X, Saad Y, Chelikowsky JR. PARSEC - The pseudopotential algorithm for real-space electronic structure calculations: Recent advances and novel applications to nano-structures Physica Status Solidi (B) Basic Research. 243: 1063-1079. DOI: 10.1002/pssb.200541463  1
2005 Ko E, Alemany MM, Derby JJ, Chelikowsky JR. Ab Initio simulations of nonstoichiometric Cd(x)Te(1-x) liquids. The Journal of Chemical Physics. 123: 084508. PMID 16164313 DOI: 10.1063/1.2008247  1
2005 Huang X, Makmal A, Chelikowsky JR, Kronik L. Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals. Physical Review Letters. 94: 236801. PMID 16090492 DOI: 10.1103/PhysRevLett.94.236801  0.56
2005 Lopez Del Puerto M, Tiago ML, Vasiliev I, Chelikowsky JR. Real-space pseudopotential calculations of the ground-state and excited-state properties of the water molecule Physical Review a - Atomic, Molecular, and Optical Physics. 72. DOI: 10.1103/PhysRevA.72.052504  1
2005 Tiago ML, Chelikowsky JR. First-principles GW-BSE excitations in organic molecules Solid State Communications. 136: 333-337. DOI: 10.1016/j.ssc.2005.08.012  1
2005 Bekas C, Saad Y, Tiago ML, Chelikowsky JR. Computing charge densities with partially reorthogonalized Lanczos Computer Physics Communications. 171: 175-186. DOI: 10.1016/j.cpc.2005.05.005  1
2005 De La Grandmaison EL, Gowda SB, Saad Y, Tiago ML, Chelikowsky JR. Efficient computation of the coupling matrix in time-dependent density functional theory Computer Physics Communications. 167: 7-22. DOI: 10.1016/j.cpc.2004.12.003  1
2004 Li S, Alemany MM, Chelikowsky JR. Ab initio calculations for the photoelectron spectra of vanadium clusters. The Journal of Chemical Physics. 121: 5893-8. PMID 15367017 DOI: 10.1063/1.1785142  0.88
2004 Ko E, Alemany MM, Chelikowsky JR. Viscosities of liquid CdTe near melting point from ab initio molecular-dynamics calculations. The Journal of Chemical Physics. 121: 942-5. PMID 15260626 DOI: 10.1063/1.1759612  0.88
2003 Chelikowsky JR, Kronik L, Vasiliev I. Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals Journal of Physics Condensed Matter. 15. DOI: 10.1088/0953-8984/15/35/201  1
2003 Troparevsky MC, Kronik L, Chelikowsky JR. Optical properties of CdSe quantum dots Journal of Chemical Physics. 119: 2284-2287. DOI: 10.1063/1.1585013  1
2003 Chelikowsky JR, Kronik L, Vasiliev I, Jain M, Saad Y. Using real space pseudopotentials for the electronic structure problem Handbook of Numerical Analysis. 10: 613-637. DOI: 10.1016/S1570-8659(03)10010-5  1
2003 Russell Burdick W, Saad Y, Kronik L, Vasiliev I, Jain M, Chelikowsky JR. Parallel implementation of time-dependent density functional theory Computer Physics Communications. 156: 22-42. DOI: 10.1016/S0010-4655(03)00413-2  1
2002 Kronik L, Fromherz R, Ko E, Ganteför G, Chelikowsky JR. Highest electron affinity as a predictor of cluster anion structures. Nature Materials. 1: 49-53. PMID 12618849 DOI: 10.1038/nmat704  0.88
2002 Woicik JC, Nelson EJ, Kronik L, Jain M, Chelikowsky JR, Heskett D, Berman LE, Herman GS. Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2. Physical Review Letters. 89: 077401. PMID 12190555 DOI: 10.1103/PhysRevLett.89.077401  0.56
2002 Ko E, Jain M, Chelikowsky JR. First principles simulations of SiGe for the liquid and amorphous states Journal of Chemical Physics. 117: 3476-3483. DOI: 10.1063/1.1488594  1
2001 Vasiliev I, Öǧüt S, Chelikowsky JR. Ab initio absorption spectra and optical gaps in nanocrystalline silicon Physical Review Letters. 86: 1813-1816. DOI: 10.1103/PhysRevLett.86.1813  1
2001 Chelikowsky JR, Derby JJ, Godlevsky VV, Jain M, Raty JY. Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method Journal of Physics Condensed Matter. 13: R817-R854. DOI: 10.1088/0953-8984/13/41/201  1
2001 Kronik L, Vasiliev I, Jain M, Chelikowsky JR. Ab initio structures and polarizabilities of sodium clusters Journal of Chemical Physics. 115: 4322-4332. DOI: 10.1063/1.1390524  1
2001 Troparevsky MC, Chelikowsky JR. Structural and electronic properties of CdS and CdSe clusters Journal of Chemical Physics. 114: 943-949. DOI: 10.1063/1.1329126  1
2000 Kronik L, Vasiliev I, Chelikowsky JR. Ab initio calculations for structure and temperature effects on the polarizabilities of Nan (n≤20) clusters Physical Review B - Condensed Matter and Materials Physics. 62: 9992-9995. DOI: 10.1103/PhysRevB.62.9992  1
1999 Jay LO, Kim H, Saad Y, Chelikowsky JR. Electronic structure calculations for plane-wave codes without diagonalization Computer Physics Communications. 118: 21-30. DOI: 10.1016/S0010-4655(98)00192-1  1
1995 Troullier N, Chelikowsky JR, Saad Y. Calculating large systems with plane waves: Is it a N3 or N2 scaling problem? Solid State Communications. 93: 225-230. DOI: 10.1016/0038-1098(94)00688-1  1
1995 Kim SC, Keskar NR, McCormick AV, Chelikowsky JR, Davis HT. Elastic and structural properties of zeolites: Sodalite and dehydrated zeolite A The Journal of Chemical Physics. 102: 8656-8661.  1
1982 Capasso F, Pearsall TP, Thornber KK, Nahory RE, Pollack MA, Bachelet GB, Chelikowsky JR. Comment on "simulation of high-field transport in GaAs using a Monte Carlo method and pseudopotential band structures" and on "band-structure dependent transport and impact ionization in GaAs" Journal of Applied Physics. 53: 3324-3326. DOI: 10.1063/1.330993  1
1980 Ihm J, Cohen ML, Chelikowsky JR. Electronic structure of a Pd monolayer on an Si (111) surface Physical Review B. 22: 4610-4619. DOI: 10.1103/PhysRevB.22.4610  1
1978 Pearsall TP, Capasso F, Nahory RE, Pollack MA, Chelikowsky JR. The band structure dependence of impact ionization by hot carriers in semiconductors: GaAs Solid State Electronics. 21: 297-302. DOI: 10.1016/0038-1101(78)90151-X  1
1977 Pearsall TP, Nahory RE, Chelikowsky JR. Orientation dependence of free-carrier impact ionization in semiconductors: GaAs Physical Review Letters. 39: 295-298. DOI: 10.1103/PhysRevLett.39.295  1
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