Real Space

Quantum mechanics applied to materials


Basic papers

These are some of the basic references for real space pseudopotential code (PARSEC) and the electronic structure problem:

J. R. Chelikowsky, N. Troullier, and Y. Saad, Finite-difference-pseudopotential method: Electronic structure calculations without a basis, Phys. Rev. Lett. 72, 1240 (1994).

J. R. Chelikowsky, The pseudopotential-density functional method applied to nanostructures, J. of Phys. D 33, R33 (2000).

M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky, Real-space pseudopotential method for computing the electronic properties of periodic systems, Phys. Rev. B 69, 075101 (2004).

L. Kronik, A. Makmal, M.L. Tiago, M.M.G. Alemany, M. Jain, X. Huang, Y. Saad, and J.R. Chelikowsky, PARSEC-the pseudopotential algorithm for real-space electronic structure calculations: Recent Advances and novel applications to nano-structures, physica status solidi (b) 243, 1063 (2006).

Y. Saad, J.R. Chelikowsky and S.M. Shontz, Numerical methods for electronic structure calculations of materials, SIAM Rev. 52, 3 (2010).


Algorithms and Recent Additions

These papers concern algorithm development and recent additions to PARSEC:

Y.K. 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).
Y.K. Zhou, Y. Saad, M.L. Tiago, J.R. Chelikowsky, Self-consistent-field calculations using Chebyshev-filtered subspace iteration, J. Comp. Phys. 219, 172 (2006).

A. Sitt, L. Kronik, S. Ismail-Beigi, and J. R. Chelikowsky, Excited state forces within time-dependent density functional theory: a frequency domain approach, Phys. Rev. A, 76, 054501 (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).

A. Natan, A. Benjamini, 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).

D. Naveh and L. Kronik, Real-Space Pseudopotential method for Noncollinear Magnetism within Density Functional Theory, Solid State Comm. 149, 177 (2009).

G. Schofield, J.R. Chelikowsky, and Y. Saad, A spectrum slicing method for the Kohn-Sham problem, Comp. Phys. Commun. 183, 497 (2012).

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).

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, 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).



L-BFGS

These are references for the limited-memory BFGS algorithm:

R. H. Byrd, P. Lu and J. Nocedal, A Limited Memory Algorithm for Bound Constrained Optimization, SIAM Journal on Scientific and Statistical Computing 16, 1190 (1995).

C. Zhu, R. H. Byrd and J. Nocedal, L-BFGS-B: Algorithm 778: L-BFGS-B, FORTRAN routines for large scale bound constrained optimization, ACM Transactions on Mathematical Software 23, 550 (1997).

Recent Publications

This is a short list of relevant papers that use this real-space method:

  1. 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).
  2. 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).
  3. T.-L. Chan, A.J. Lee, and J.R. Chelikowsky: "Ionization of a P-doped Si(111) nanofilm using two dimensional periodic boundary conditions," Phys. Rev. B 91, 235445 (2015).
  4. 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).
  5. 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).
  6. T.-L. Chan, A. Lee and J.R. Chelikowsky: "An effective capacitance model for computing the electronic properties of charged defects in crystals,'' Comp. Phys. Comm. 185, 1564 (2014).
  7. 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).
  8. 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).
  9. J.R. Chelikowsky, T.-L. Chan, M.M.G Alemany and G. Dalpian: "Computational studies of doped nanostructures,'' Rep. Prog. Phys. 74, 046501 (2011).
  10. 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).
  11. 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).
  12. 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).
  13. J.R. Chelikowsky, T.-L. Chan, M.M.G Alemany and G. Dalpian: "Computational studies of doped nanostructures,'' Rep. Prog. Phys. 74, 046501 (2011).
  14. 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.
  15. 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).
  16. 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).
  17. Y.  Saad, J.R. Chelikowsky and S. Shontz:  “Numerical Methods for Electronic Structure Calculations of Materials,” SIAM Review, 52, 3 (2010).
  18. T.-L. Chan and J.R. Chelikowsky: “Controlling diffusion in semiconductor nanostructures by size and dimensionality,” Nano Letters  10,  821 (2010).
  19. 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).
  20. 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).
  21. H. Kwak and J.R. Chelikowsky: “Size-dependent Spin-polarization of Carbon-doped ZnO Nanocrystals,” Applied Phys. Lett.  95, 263108   (2009).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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).
  27. 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)
  28. 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).
  29. H. Kwak, M. L. Tiago and J. R. Chelikowsky: “Quantum Confinement and Strong Coulombic Correlation in ZnO Nanocrystals,” Solid State Commun. 145, 227 (2008).
  30. 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).
  31. 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).
  32. L. Kong and J.R. Chelikowsky: “Transport properties of transition-metal-encapsulated Si cages,” Phys. Rev. B 77, 073401 (2008).
  33. A.T. Zayak, S. Beckman, M. Tiago, P. Entel, and J.R. Chelikowsky: “Switchable Heusler Clusters,” J. Appl. Phys. 104, 074307 (2008).
  34. 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).
  35. 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).
  36. 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).
  37. 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).
  38. 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).
  39. 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).
  40. H. Kwak, M. L. Tiago and J. R. Chelikowsky: "Quantum Confinement and Strong Coulombic Correlation in ZnO Nanocrystals,'' Solid State Commun. 145, 227 (2008).
  41. 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).
  42. M.M.G. Alemany, X. Huang, M.L. Tiago, and J.R. Chelikowsky: "The Role of Quantum Confinement in p-Type Doped Indium Phosphide Nanowires,'' Nano Lett. 7, 1878 (2007).
  43. 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).
  44. 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. Commun. 177, 339 (2007).
  45. 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. 27, 144311 (2007).
  46. T.-L. Chan, M.L. Tiago and J.R. Chelikowsky: "Doping nanocrystals and the role of quantum confinement,'' Proceedings of the 2007 International Conference on Frontiers of Characterization and Metrology for Nanoelectronics, Editors: D. Seiler, A.C. Diebold, R. McDonald, C.M. Garner, D. Herr, R.P. Khosla and E.M. Secula, AIP Conf. Proc. 931, 555 (2007).
  47. 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).
  48. 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).
  49. 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).
  50. 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).
  51. T.-L. Chan, M.L. Tiago, and J.R. Chelikowsky: "Algorithms for Defects in Nanostructures,'' Physica B 401-402, 531 (2007).
  52. 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).
  53. M.M.G. Alemany and J.R. Chelikowsky: "Ab initio calculations for the interconversion of optically active defects in amorphous silica,'' Phys. Rev. B 73, 235211 (2006).
  54. Y. Zhou, Y. Saad, M. L. Tiago and J. R. Chelikowsky: "Self-consistent-field calculations using Chebyshev-filtered subspace iteration,'' J. Comp. Phys. 219, 172 (2006).
  55. M.L. Tiago and J.R. Chelikowsky: "Optical excitations in organic molecules, clusters and defects from first principles Green's function methods,''Phys. Rev. B 73, 205334 (2006).
  56. L. Kronik, A. Makmal, M.L. Tiago, M.M.G. Alemany, M. Jain, X. Huang, Y. Saad and J.R. Chelikowsky: "PARSEC-the pseudopotential algorithm for real space electronic structure calculations: recent advances and novel applications to nano-structures,'' phys. stat. sol. (b) 243, 1063 (2006).
  57. G. Dalpian, M.L. Tiago, M. Lopez del Puerto and J.R. Chelikowsky: "Symmetry considerations for semiconductor nanocrystals,'' Nano Lett. 6, 501 (2006).
  58. L. Kong, M. L. Tiago and J. R. Chelikowsky: "Real-space pseudopotential method for electron transport properties of nano-scale junctions,'' Phys. Rev. B} 73, 195118 (2006).
  59. G. Dalpian and J.R. Chelikowsky: "Self-Purification in Semiconductor Nanocrystals,'' Phys. Rev. Lett. 96, 226802 (2006).
  60. S. Li, M.M.G. Alemany and J. R. Chelikowsky: "Real-space Ab initio pseudopotential calculations for anion clusters: Fen n=3-6,'' Phys. Rev. B 73, 233404 (2006).
  61. S. Li, M.M.G. Alemany and J. R. Chelikowsky: "Real space pseudopotential calculations for copper clusters,'' J. Chem. Phys. 125, 034311(2006).
  62. Y. Saad, Y. Zhou, C. Bekas and J.R. Chelikowsky: "Diagonalization Methods in PARSEC,'' phys. stat. sol. (b) 243, 2188 (2006).
  63. J.R. Chelikowsky, E. Kaxiras and R.M. Wentzcovitch: "Theory of Spintronic Materials,'' phys. stat. sol. (b) 243, 2133 (2006).
  64. M. Lopez del Puerto, M.L. Tiago, and J.R. Chelikowsky: "Excitonic effects and optical properties of passivated CdSe clusters,'' Phys. Rev. Lett. 97, 096401 (2006).
  65. M.L. Tiago and J.R. Chelikowsky: "Confinement effects in the optical properties of semiconductor nanocrystals,'' { phys. stat. sol. (b) 243, 2151 (2006).
  66. S. Beckman, J. Han, and J.R. Chelikowsky: "Role of Quantum Confinement in Ge Nanowires,'' Phys. Rev. B 74, 165314 (2006).
  67. M.L. Tiago, Y. Zhou, M.M.G. Alemany, Y. Saad, and J.R. Chelikowsky: "The Evolution of Magnetism in Iron from the Atom to the Bulk,'' Phys. Rev. Lett. 97, 147201 (2006).
  68. N.S. Norberg, G.M. Dalpian, J.R. Chelikowsky, and D.R. Gamelin: "Vacuum Pinning of Magnetic Impurity Levels in Quantum Confined Semiconductors,'' Nano Lett. 6, 2887 (2006).
  69. J.R. Chelikowsky: "The Role of Self-Purification and the Electronic Structure of Magnetically Doped Semiconductor Nanocrystals,'' Phase Transitions 79, 739 (2006).
  70. 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).
  71. G. Nesher, L. Kronik and J.R. Chelikowsky: "Ab initio absorption spectra of Ge nanocrystals,'' Phys. Rev. B 71, 035344 (2005).
  72. X. Huang, E. Lindgren and J.R. Chelikowsky: "Surface passivation method for semiconductor nanostructures,'' Phys. Rev. B 71, 165328 (2005).
  73. 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).
  74. 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).
  75. 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).
  76. M. Lopez del Puerto, 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).
  77. D.V. Melnikov and J.R. Chelikowsky: "Electron affinities and ionization energies of semiconductor nanocrystals,'' Phys. Rev. B 69, 113305 (2004).
  78. D.V. Melnikov and J.R. Chelikowsky: "Quantum confinement in phosphorus-doped silicon nanocrystals,'' Phys. Rev. Lett. 92, 046802 (2004).
  79. 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).
  80. S. Li, M.M.G. Alemany and J.R. Chelikowsky: "Ab initio} calculations for the photoelectron spectra of vanadium clusters,'' {\it J. Chem. Phys.} {\bf 121}, 5893 (2004).
  81. L. Kronik, M. Jain, and J.R. Chelikowsky: "Electronic structure and spin-polarization of MnGaP,'' Applied Phys. Lett. 85, 2014 (2004).
  82. S. Ogut and J.R. Chelikowsky: "Charge State Dependence Jahn-Teller Distortions of the E-center Defect in Crystalline Silicon,'' Phys. Rev. Lett. 91, 235503 (2003).
  83. W. R. Burdick, Y. Saad, L. Kronik, M. Jain, I. Vasiliev and J.R. Chelikowsky: "Parallel Implementation of Time-Dependent Density Functional Theory,'' Comp. Phys. Comm. 156, 22 (2003).
  84. D.V. Melnikov and J.R. Chelikowsky: "Ab Initio Absorption Spectra of Germanium Nanocrystals,'' Solid State Comm. 127, 361 (2003).
  85. M. C. Troparevsky, L. Kronik, and J.R. Chelikowsky: "Optical Excitations in CdSe Quantum Dots,'' J. Chem. Phys. 119, 2284 (2003).
  86. S. Ogut, R. Burdick, Y. Saad, and J.R. Chelikowsky: "Ab Initio Calculations for the Large Dielectric Matrices of Confined Systems,'' Phys. Rev. Lett. 90, 127401 (2003).
  87. L. Kronik, R. Fromherz, E. Ko, G. Gantefor, and J.R. Chelikowsky: "Photoemission spectra of deuterated silicon clusters: experiment and theory,'' Euro. Phys. J. D 24, 33 (2003).
  88. M.M.G. Alemany and James R. Chelikowsky: "Edge-sharing tetrahedra: Precursors of the E' defects in amorphous silica,'' Phys. Rev. B 68, 054206 (2003).
  89. I. Vasiliev, S. Ogut, and J. R. Chelikowsky: "First Principles Density Functional Calculations for Optical Spectra of Clusters and Nanocrystals,'' Phys. Rev. B 65, 115416 (2002).
  90. I. Vasiliev, R. M. Martin and J.R. Chelikowsky: "Effect of Surface Oxidation on the Optical Properties of Silicon Nanocrystals,'' Phys. Rev. B 65, 121302 (2002).
  91. M.C. Troparevsky, L. Kronik and J.R. Chelikowsky: "Ab initio Absorption Spectra of CdSe Clusters,'' Phys. Rev. B 65, 033311 (2002).
  92. L. Kronik, R. Fromherz, E. Ko, G. Gantef\"{o}r, and J. R. Chelikowsky: "Highest Electron Affinity as a Predictor of Cluster Anion Structure,'' Nature: Materials 1, 49 (2002).
  93. L. Kronik, I. Vasiliev and J.R. Chelikowsky: "Ab initio Calculations for Structure and Temperature Effects on the Polarizabilities of Nan n<20 Clusters,'' Phys. Rev. B} 62, 9992 (2000).
  94. L. Kronik, I. Vasiliev, M. Jain and J.R. Chelikowsky: "Ab Initio Structures and Polarizabilities of Sodium Custers," J. Chem. Phys. 115, 4322 (2001).
  95. I. Vasiliev, S. Ogut and J.R. Chelikowsky: "Optical Absorption and Electronic Excitations in Hydrogenated Silicon Clusters,'' MRS Symp. Proc. 579, 91 (2000).
  96. M. C. Troparevsky and J.R. Chelikowsky: "Structural and Electronic Properties of CdS and CdSe Clusters,'' J. Chem. Phys. 114, 943 (2001).
  97. I. Vasiliev, S. Ogut, and J.R. Chelikowsky: "Ab Initio} Optical Absorption and Electronic Excitations in Hydrogenated Silicon Quantum Dots,'' Phys. Rev. Lett.} 86, 1813 (2001).
  98. S. Ogut and J. R. Chelikowsky: "Ab Initio Investigation of Point Defects in Bulk Si and Ge Using a Cluster Method,'' Phys. Rev. B 64, 245206 (2001).
  99. I. Vasiliev, S. Ogut and J. R. Chelikowsky: "Ab initio Absorption Spectra of Gallium Arsenide Clusters,'' Phys. Rev. B 60, R8477 (1999).
  100. S. Ogut and J. R. Chelikowsky: `` Large Pairing Jahn-Teller Distortions Around Divacancies in Crystalline Silicon,'' Phys. Rev. Lett. 83, 3852 (1999).



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