| [Abr02] |
Mark Abramson.
Pattern Search Algorithms for Mixed Variable General Constrained
Optimization Problems.
PhD thesis, Rice University, Houston, TX, August 2002.
|
| [Abr06] |
M. Abramson.
NOMADm software, 2006.
|
| [BC05] |
M. Barad and P. Colella.
A fourth-order accurate local refinement method for Poisson's
equation.
Journal of Computational Physics, 209(1):1-18, 2005.
|
| [Bec00] |
T. L. Beck.
Real-space mesh techniques in density-functional theory.
Reviews of Modern Physics, 72(4):1041-1080, October 2000.
|
| [BHS82] |
G.B. Bachelet, D.R. Hamann, and M. Schlüter.
Pseudopotentials that work: from H to Pu.
Phys. Rev. B, 26:4199, 1982.
|
| [BKS05] |
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.
|
| [BKS07] |
C. Bekas, E. Kokiopoulou, and Y. Saad.
An estimator for the diagonal of a matrix.
Applied Numerical Mathematics, 2007.
To appear.
|
| [BSB96] |
E. L. Briggs, D. J. Sullivan, and J. Bernholc.
Real-space multigrid-based approach to large-scale electronic
structure calculations.
Physical Review B, 54(20):14362-14375, November 1996.
|
| [BSTC05] |
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.
|
| [Che00] |
J. R. Chelikowsky.
The pseudopotential-density functional method applied to
nanostructures.
J. Phys. D: Appl. Phys., 33:R33-R50, 2000.
|
| [CPC05] |
V. Cocula, C. J. Pickard, and E. A. Carter.
Ultrasoft spin-dependent pseudopotentials.
J. Chem. Phys., 123:214101, 2005.
|
| [CR05] |
Andrew Canning and David Raczkowski.
Scaling first-principles plane-wave codes to thousands of processors.
Computer Physics Communications, 169:449, 2005.
|
[CST 04] |
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.
|
[CST 05a] |
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.
|
[CST 05b] |
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.
|
[CST 05c] |
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.
|
| [CSWC03] |
V. Cocula, F. Starrost, S. C. Watson, and E. A. Carter.
Spin-dependent pseudopotentials in the solid state environment:
Applicationsto ferromagnetic and antiferromagnetic metals.
J. Chem. Phys., 119:7659, 2003.
|
| [CTS94] |
J. R. Chelikowsky, N. Troullier, and Y. Saad.
Finite-difference-pseudopotential method: Electronic structure
calculations without a basis.
Phys. Rev. Lett., 72, 1994.
|
| [DC] |
G. Dalpian and J.R. Chelikowsky.
Self-purification on semiconductor nanocrystals.
Submitted to Phys. Rev. Lett.
|
| [dPTVC05] |
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, 72:52504, 2005.
|
| [DvH96] |
R. Döll and M.A. van Hove.
Global optimization in LEED structure determination using genetic
algorithms.
Surface Science, 355, 1996.
|
| [EK85] |
G. Ertl and J. Küppers.
Low Energy Electrons and Surface Chemistry.
Weinheim, Verlag Chemie, 1985.
|
| [FN03] |
J.-L. Fattebert and M. Buongiorno Nardelli.
Finite difference methods for ab initio electronic structure
and quantum trasport calculations of nanostructures.
Technical Report UCRL-JC-147118, Lawrence Livermore National
Laboratory, April 2003.
|
[GGT 05] |
P.M.W. Gill, A.T.B. Gilbert, S.W. Taylor, G. Friesecke, and M. Head-Gordon.
Decay behavior of least-squares coefficients in auxiliary basis
expansions.
J. Chem. Phys., 123(6), 2005.
|
| [Gri05] |
S. Grimme.
Accurate calculation of the heats of formation for large main group
compounds with spin-component scaled MP2 methods.
J. Phys. Chem. A, 109(13):3067-3077, 2005.
|
| [GTJ96] |
S. Goedecker, M. Teter, and J. Jutter.
Separable dual-space Gaussian pseudopotentials.
Physical Review B, 54(3):1703-1710, July 1996.
|
| [GWdSC98] |
N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter.
Accurate ab initio energetics of extended systems via explicit
correlation embedded in a density functional environment.
Chem. Phys. Lett., 295:129, 1998.
|
| [HC] |
P. Huang and E.A. Carter.
Self-consistent embedding approach for locally-correlated wave
functions in condensed matter.
To be submitted.
|
| [HC06] |
P. Huang and E.A. Carter.
Local electronic structure around a single kondo impurity.
Nano Letters, 2006.
In press.
|
| [Hei88] |
K. Heinz.
Structural analysis of surfaces by LEED.
Surface Science, 239, 1988.
|
| [HG91] |
M. Henzler and W. Göpel.
Oberflächenphysik des Festkörpers.
Teubner Verlag, Stuttgart, 1991.
|
| [HJO00] |
T. Helgaker, P. Jorgensen, and J. Olsen.
Molecular electronic structure theory.
Wiley, Chichester, 2000.
|
| [HL86] |
MS Hybertsen and SG Louie.
Electron correlation in semiconductors and insulators - band-gaps and
quasi-particle energies.
Phys. Rev. B, 34(8):5390-5413, 1986.
|
| [HLC05] |
X. Huang, E. Lindgren, and J.R. Chelikowsky.
Surface passivation method for semiconductor nanostructures.
Phys. Rev. B, 71:165328, 2005.
|
| [HMCK05] |
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.
|
| [HWC86] |
M. A. Van Hove, W. H. Weinberg, and C.-M. Chan.
Low energy electron diffraction.
In Springer Series in Surface Sciences 6. Springer, Berlin,
1986.
|
| [JLDHG04] |
Y.S. Jung, R.C. Lochan, A.D. 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.
|
| [JMT97] |
H. Jiang, S. Mizuno, and H. Tochihara.
Adsorption mode change from adlayer- to restructuring-type with
increasing coverage, evidenced by structural determination of a sequence
c(2x2)-(4x4)-(5x5) formed on Ni(001) by Li deposition.
Surface Science, 380:L506-L512, 1997.
|
| [JSGHG05] |
Y. Jung, A. Sodt, P.M.W. 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.
|
| [KB82] |
L. Kleinmann and D. Bylander.
Efficacious form for model pseudopotentials.
Phys. Rev. Lett, 48:1425-1428, 1982.
|
| [KJC04] |
L. Kronik, M. Jain, and J.R. Chelikowsky.
Electronic structure and spin-polarization of MnGaP.
Applied Phys. Lett., 85:2014, 2004.
|
[KMT 06] |
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.
Phys. Stat. Sol., 243:1063, 2006.
|
| [Kny01] |
A. V. Knyazev.
Toward the optimal preconditioned eigensolver: Locally optimal block
preconditioned conjugate gradient method.
SIAM Journal of Scientific Computing, 23(2):517-541, 2001.
|
| [LAC04] |
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.
|
| [LAC05] |
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.
|
| [LJHG05] |
R.C. 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.
|
[LSS 05] |
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.
|
| [LW05] |
B. Lee and L.-W. Wang.
Electronic structure of calcium hexaborides.
Appl. Phys. Lett., 87:262509, 2005.
|
| [LW06] |
B. Lee and L.-W. Wang.
Electronic structure of zinc-blende Al Ga N:
screened-exchange study.
Phys. Rev. B (in press), 2006.
Also available as LBNL-59272 Technical Report.
|
| [MC96] |
D. F. Martin and K. L. Cartwright.
Solving Poisson's equation using adaptive mesh refinement.
Technical Report UCB/ERL M96/66, U.C. Berkeley Electronics Research
Laboratory, October 1996.
|
| [MC04a] |
D.V. Melnikov and J.R. Chelikowsky.
Electron affinities and ionization energies of semiconductor
nanocrystals.
Phys. Rev. B, 69:113305, 2004.
|
| [MC04b] |
D.V. Melnikov and J.R. Chelikowsky.
Quantum confinement in phosphorus-doped silicon nanocrystals.
Phys. Rev. Lett., 92:46802, 2004.
|
| [MLE00] |
HC Manoharan, CP Lutz, and DM Eigler.
Quantum mirages formed by coherent projection of electronic
structure.
Nature, 403(6769):512-515, 2000.
|
| [MVBF05] |
Y.Z. Ma, L. Valkunas, S.M. Bachilo, and G.R. Fleming.
Exciton binding energy in semiconducting single-walled carbon
nanotubes.
J. Phys. Chem. B, 109(33):15671-15674, 2005.
|
| [NKC05] |
G. Nesher, L. Kronik, and J.R. Chelikowsky.
Ab initio absorption spectra of Ge nanocrystals.
Phys. Rev. B, 71:35344, 2005.
|
| [NKSL05] |
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.
|
| [Pro92] |
Protein Data Bank.
Atomic Coordinate and Bibliographic Entry Forman Description,
February 1992.
|
[RBL 00] |
C. A. Rendleman, V. E. Beckner, M. Lijewski, W. Y. Crutchfield, and J. B. Bell.
Parallelization of structured, hierarchical adaptive mesh refinement
algorithms.
Computing and Visualization in Science, 3(3):147-157, 2000.
|
| [RC04] |
N.J. Russ and T.D. Crawford.
Potential energy surface discontinuities in local correlation
methods.
J. Chem. Phys., 121(2):691-696, 2004.
|
| [RCW01] |
D. Raczkowski, A. Canning, and L.-W. Wang.
Thomas-Fermi charge mixing for obtaining self-consistency in
density functional calculations.
Physical Review B, 64(121101(R)), 2001.
|
| [RL00] |
M Rohlfing and SG Louie.
Electron-hole excitations and optical spectra from first principles.
Phys. Rev. B, 62(8):4927-4944, 2000.
|
[RWA 06] |
E. Rotenberg, Y.Z. Wu, J.M. An, M.A. van Hove, A. Canning, L.-W. Wang, and Z.Q.
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.
|
| [RWC06] |
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.
|
| [Saa05] |
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.
|
| [SDHG05] |
J.E. Subotnik, A.D. Dutoi, and M. Head-Gordon.
Fast localized orthonormal virtual orbitals which depend smoothly on
nuclear coordinates.
J. Chem. Phys., 123(11), 2005.
|
| [SHG05a] |
J.E. Subotnik and M. Head-Gordon.
A local correlation model that yields intrinsically smooth
potential-energy surfaces.
J. Chem. Phys., 123(6), 2005.
|
| [SHG05b] |
J.E. Subotnik and M. Head-Gordon.
A localized basis that allows fast and accurate second-order
moller-plesset calculations.
J. Chem. Phys., 122(3), 2005.
|
| [SIBBL04a] |
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.
|
| [SIBBL04b] |
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.
|
| [SIBBL05] |
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.
|
| [SIBCL05] |
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.
|
[SKW 01] |
F. Starrost, H. Kim, S. C. Watson, E. Kaxiras, and E. A. Carter.
Density-functional theory modeling of bulk magnetism with
spin-dependent pseudopotentials.
Phys. Rev B, 64:235105, 2001.
|
| [SP93] |
S. Saebo and P. Pulay.
Local treatment of electron correlation.
Annu. Rev. Phys. Chem., 44:213-236, 1993.
|
| [SSLHG04] |
J.E. Subotnik, Y.H. Shao, W.Z. 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.
|
| [Sto98] |
G.S. Stone.
A scalable genetic algorithm package for global optimization problems
with expensive objective functions.
Master's thesis, San Francisco State University, 1998.
|
| [SW01] |
M. Schutz and H. J. Werner.
Low-order scaling local electron correlation methods. iv. linear
scaling local coupled-cluster (lccsd).
J. Chem. Phys., 114(2):661-681, 2001.
|
| [TC] |
M.L. Tiago and J.R. Chelikowsky.
Optical excitations in organic molecules, clusters and defects from
first principles green's function methods.
In press.
|
| [TC05] |
M.L. Tiago and J.R. Chelikowsky.
First-principles GW-BSE excitations in organic molecules.
Solid State Comm., 167:7, 2005.
|
[TCS 05] |
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.
|
| [TM91] |
N. Troullier and J.L. Martins.
Efficient pseudopotentials for plane-wave calculations.
Phys. Rev. B, 43:1993-2006, 1991.
|
| [Van90] |
D. Vanderbilt.
Soft self-consistent pseudopotentials in a generalized eigenvalue
formalism.
Phys. Rev. B, 41:7892, 1990.
|
| [Wan05] |
L.-W. Wang.
Elastic quantum transport calculations using auxiliary periodic
boundary conditions.
Phys. Rev. B, 72:45417, 2005.
|
| [WC98] |
S. C. Watson and E. A. Carter.
Spin-Dependent pseudopotentials.
Phys. Rev. B, 58:13309, 1998.
|
| [WC00] |
S.C. Watson and E.A. Carter.
Linear-scaling parallel algorithms for the first principles treatment
of metals.
Comput. Phys. Commun., 128(1-2):67-92, 2000.
|
| [WD86] |
D. P. Woodruff and T. A. Delchar.
Modern Techniques of Surface Science.
Cambridge University Press, 1986.
|
| [WDBH05] |
F. Wang, G. Dukovic, L.E. Brus, and T.F. Heinz.
The optical resonances in carbon nanotubes arise from excitons.
Science, 308(5723):838-841, 2005.
|
| [WGC98] |
Y.A. Wang, N. Govind, and E.A. Carter.
Orbital-free kinetic-energy functionals for the nearly free electron
gas.
Phys. Rev. B, 58(20):13465-13471, 1998.
|
| [WGC01] |
Y.A. Wang, N. Govind, and E.A. Carter.
Orbital-free kinetic-energy functionals for the nearly free electron
gas (vol b 58, pg 13465, 1998).
Phys. Rev. B, 6412(12), 2001.
|
| [WVC03] |
D. Walter, A. Venkatnathan, and E.A. Carter.
Local correlation in the virtual space in multireference singles and
doubles configuration interaction.
J. Chem. Phys., 118(18):8127-8139, 2003.
|
| [YMW05] |
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.
|
| [YMW06] |
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.
|
| [ZMvH05] |
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.
|
| [ZS04] |
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.
|
| [ZS05] |
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.
|
| [ZSTC05] |
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.
|
| [ZWM06] |
Z. Zhao, L.-W. Wang, and J. Meza.
Motif based hessian matrix for ab initio geometry optimization
of nanostructures.
Submitted to Rapid Communication of Physical Review B, 2006.
|
