Publications resulting from this project

• C. Bekas, E. Kokiopoulou, and Y. Saad. Polynomial filtered Lanczos iterations with applications in density functional theory. Technical Report UMSI-2005-117, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN, 2005.
• C. Bekas, E. Kokiopoulou, and Y. Saad. An estimator for the diagonal of a matrix. Applied Numerical Mathematics, 2007. To appear.
• C. Bekas, Y. Saad, M. L. Tiago, and J. R. Chelikowsky. Computing charge densities with partially reorthogonalized Lanczos. Computer Physics Communications, 171(3):175-186, 2005.
• A. Canning and D. Raczkowski. Scaling first-principles plane-wave codes to thousands of processors. Computer Physics Communications, 169:449, 2005.
• R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie. Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes. Phys. Stat. Sol. B, 241(14):3352-3359, 2004.
• R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie. Family behavior of the pressure and temperature dependences of the band gap of semiconducting carbon nanotubes. AIP Conf. Proc., 786:411, 2005.
• R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie. Temperature and hydrostatic pressure effects on the band gap of semiconducting carbon nanotubes. AIP Conf. Proc., 772:1047, 2005.
• R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie. Temperature dependence of the band gap of semiconducting carbon nanotubes. Phys. Rev. Lett., 94(3), 2005.
• V. Cocula, C. J. Pickard, and E. A. Carter. Ultrasoft spin-dependent pseudopotentials. J. Chem. Phys., 123:214101, 2005.
• G. Dalpian and J. Chelikowsky. Self-purification on semiconductor nanocrystals. Submitted.
• M. L. del Puerto, M. Tiago, I. Vasiliev, and J. Chelikowsky. Real space pseudopotential calculations of the ground state and excited state properties of the water molecule. Phys. Rev. A, 72:52504, 2005.
• A. Dreuw and M. Head-Gordon. Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes. J. Am. Chem. Soc., 126(12):4007-4016, 2004.
• P. Gill, A. Gilbert, S. Taylor, G. Friesecke, and M. Head-Gordon. Decay behavior of least-squares coefficients in auxiliary basis expansions. J. Chem. Phys., 123(6), 2005.
• P. Huang and E. Carter. Self-consistent embedding approach for locally-correlated wave functions in condensed matter. To be submitted.
• P. Huang and E. Carter. Local electronic structure around a single kondo impurity. Nano Letters, 2006. in press.
• X. Huang, E. Lindgren, and J. Chelikowsky. Surface passivation method for semiconductor nanostructures. Phys. Rev. B, 71:165328, 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.
• Y. Jung, R. Lochan, A. Dutoi, and M. Head-Gordon. Scaled opposite-spin second order moller-plesset correlation energy: An economical electronic structure method. J. Chem. Phys., 121(20):9793-9802, 2004.
• Y. Jung, A. Sodt, P. Gill, and M. Head-Gordon. Auxiliary basis expansions for large-scale electronic structure calculations. Proc. Natl. Acad. Sci. U. S. A., 102(19):6692-6697, 2005.
• L. Kronik, M. Jain, and J. Chelikowsky. Electronic structure and spin-polarization of MnGaP. Applied Phys. Lett., 85:2014, 2004.
• L. Kronik, A. Makmal, M. Tiago, M. Alemany, M. Jain, X. Huang, Y. Saad, and J. Chelikowsky. PARSEC-the pseudopotential algorithm for real space electronic structure calculations. Phys. Stat. Sol., 243:1063, 2006. recent advances and novel applications to nano-structures.
• B. Lee and L.-W. Wang. Electronic structure of calcium hexaborides. Appl. Phys. Lett., 87:262509, 2005.
• B. Lee and L.-W. Wang. Electronic structure of zinc-blende AlGaN: screened-exchange study. LBNL Report 59272, Lawrence Berkeley National Laboratory, 2006. Phys. Rev. B (in press).
• S. Li, M. Alemany, and J. Chelikowsky. Ab initio calculations for the photoelectron spectra of vanadium clusters. J. Chem. Phys., 121:5893, 2004.
• S. Li, M. Alemany, and J. Chelikowsky. Ab initio calculations of the photoelectron spectra of transition metal clusters. Phys. Rev. B, 71:165433, 2005.
• R. Lochan, Y. Jung, and M. Head-Gordon. Scaled opposite spin second order moller-plesset theory with improved physical description of long-range dispersion interactions. J. Phys. Chem. A, 109(33):7598-7605, 2005.
• E. Lorin de la Grandmaison, S. B. Gowda, Y. Saad, M. L. Tiago, and J. R. Chelikowsky. Efficient computation of the coupling matrix in time-dependent density functional theory. Computer Physics Communications, 167:7-22, 2005.
• D. Melnikov and J. Chelikowsky. Electron affinities and ionization energies of semiconductor nanocrystals. Phys. Rev. B, 69:113305, 2004.
• D. Melnikov and J. Chelikowsky. Quantum confinement in phosphorus-doped silicon nanocrystals. Phys. Rev. Lett., 92:46802, 2004.
• G. Nesher, L. Kronik, and J. Chelikowsky. Ab initio absorption spectra of ge nanocrystals. Phys. Rev. B, 71:35344, 2005.
• J.B. Neaton, K.H. Khoo, C.D. Spataru, and S.G. Louie. Electron transport and optical properties of carbon nanostructures from first principles. Comput. Phys. Commun., 169(1-3):1-8, 2005.
• D. Raczkowski, L.-W. Wang, and A. Canning. An all-band iterative diagonalization method for total energy calculations of metallic systems. LBNL Report 53523, Lawrence Berkeley National Laboratory, 2006.
• E. Rotenberg, Y. Wu, J. An, M. van Hove, A. Canning, L. Wang, and Z. Qiu. Non-free-electron momentum and thickness dependent evolution of quantum well states in the Cu/Co/Cu(001) system. Phys. Rev. B, 2006. in press.
• Y. Saad. Filtered conjugate residual-type algorithms with applications. Technical Report UMSI-2005-042, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN, 2005. To appear, SIAM J. Mat. Anal.
• Y. Saad, J. Chelikowsky, and S. Shontz. Numerical methods for electronic structure calculations of materials. Technical Report umsi-2006-15, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN, 2006.
• J. Subotnik, A. Dutoi, and M. Head-Gordon. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. J. Chem. Phys., 123(11), 2005.
• J. Subotnik and M. Head-Gordon. A local correlation model that yields intrinsically smooth potential-energy surfaces. J. Chem. Phys., 123(6), 2005.
• J. Subotnik and M. Head-Gordon. A localized basis that allows fast and accurate second-order moller-plesset calculations. J. Chem. Phys., 122(3), 2005.
• J. Subotnik, Y. Shao, W. Liang, and M. Head-Gordon. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals. J. Chem. Phys., 121(19):9220-9229, 2004.
• C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie. Excitonic effects and optical spectra of single-walled carbon nanotubes. Phys. Rev. Lett., 92(7), 2004.
• C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie. Quasiparticle energies, excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes. Appl. Phys. A, 78(8):1129-1136, 2004.
• C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie. Excitonic effects and optical spectra of single-walled carbon nanotubes. AIP Conf. Proc., 772:1061, 2005.
• C.D. Spataru, S. Ismail-Beigi, R.B. Capaz, and S.G. Louie. Theory and ab initio calculation of radiative lifetime of excitons in semiconducting carbon nanotubes. Phys. Rev. Lett., 95(24), 2005.
• M. Tiago and J. Chelikowsky. Optical excitations in organic molecules, clusters and defects from first principles green's function methods. Submitted.
• M. Tiago and J. Chelikowsky. First-principles gw-bse excitations in organic molecules. Solid State Comm., 167:7, 2005.
• P. Tangney, R.B. Capaz, C.D. Spataru, M.L. Cohen, and S.G. Louie. Structural transformations of carbon nanotubes under hydrostatic pressure. Nano Lett., 5(11):2268-2273, 2005.
• L.-W. Wang. Elastic quantum transport calculations using auxiliary periodic boundary conditions. Phys. Rev. B, 72:45417, 2005.
• C. Yang, J. C. Meza, and L. W. Wang. A constrained optimization algorithm for total energy minimization in electronic structure calculation. LBNL Report 57434, Lawrence Berkeley National Laboratory, to appear in Journal of Computational Physics, 2005.
• C. Yang, J. C. Meza, and L. W. Wang. The use of trust region in Kohn-Sham total energy minimization. LBNL Report 59841, Lawrence Berkeley National Laboratory, 2006.
• Z. Zhao, J. Meza, and M. van Hove. Using pattern search methods for surface structure determination of nanomaterials. Technical Report LBNL-57541, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, 2005.
• Z. Zhao, L.-W. Wang, and J. Meza. Motif based hessian matrix for ab initiogeometry optimization of nanostructures. Submitted to Rapid Communication of Physical Review B, 2006.
• Y. Zhou and Y. Saad. Block Krylov -Schur method for large symmetric eigenvalue problems. Technical Report UMSI-2004-215, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN, 2004.
• Y. Zhou and Y. Saad. A Chebyshev-Davidson algorithm for large symmetric eigenproblems. Technical Report UMSI-2005-xx1, Minnesota Supercomputer Institute, University of Minnesota, 2005.
• Y. Zhou, Y. Saad, M. L. Tiago, and J. R. Chelikowsky. Self-consistent-field calculations with Chebyshev filtered subspace iteration. Technical report, Minnesota Supercomputer Institute, University of Minnesota, 2005.
• Y. Zhou. Studies on Jacobi-Davidson, Rayleigh Quotient iteration, inverse iteration generalized Davidson and Newton updates. Numerical Linear Algebra and Applications, (to appear).

This project is jointly funded by DOE Office of Science Basic Energy Sciences and Advanced Scientific Computing Research.