Chemistry Reference
In-Depth Information
. 77.. (a).F..Zahid,.M..Paulsson,.and.S..Datta,.Electrical.conduction.in.molecules,.In. Advanced
Semiconductors and Organic Nano-Techniques ,.H..Morkoc.(Ed.),.Academic.Press,.New.
York,. 2003.. (b). N.. Neophytou,. S..Ahmed,. and. G.. Klimeck,. Non-equilibrium. Green's.
function. (NEGF). simulation. of. metallic. carbon. nanotubes. including. vacancy. defects,.
J. Comput. Electron ..6,.317.(2007)..(c).D..A..Areshkin,.O..A..Shenderova,.J..D..Schall,.
S..P..Adiga,.and.D..W..Brenner,.A.self-consistent.tight.binding.model.for.hydrocarbon.
systems:.Application. to. quantum. transport. simulation,. J. Phys.: Condens. Matter . 16,.
6851.(2004)..(d).J..R..Reimers,.G..C..Solomon,.A..Gagliardi,.A..Bilic,.N..S..Hush,.Th..
Frauenheim,.A..Di.Carlo,.and.A..Pecchia,.The.green's.function.density.functional.tight.
binding.(gDFTB).method.for.molecular.electronic.conduction,. J. Phys. Chem. A .111,.
5692.(2007).
. 78.. C.. Gonzalez,. Y.. Simon-Manso,. J.. Batteas,. M.. Marquez,. M.. Ratner,. and. V.. Mujica,.
A.quasimolecular.approach.to.the.conductance.of.molecule-metal.junctions:.Theory.and.
application. to. voltage-induced. conductance. switching,. J. Phys. Chem. B ,. 108,. 18414.
(2004).
. 79.. B..Aradi,.B..Hourahine,.and.Th..Frauenheim,.DFTB+,.a.sparse.matrix-based.implemen-
tation.of.the.DFTB.method,. J. Phys. Chem. A .111,.5678.(2007)..http://www.dftb-plus.
info/
. 80.. Gaussian.03,.Revision.C.02,.M..J..Frisch,.G..W..Trucks,.H..B..Schlegel,.G..E..Scuseria,.
M..A..Robb,.et.al.,.Wallingford.CT,.2004.
. 81.. M.. Elstner,.The. SCC-DFTB. method. and. its. application. to. biological. systems,. Theor.
Chem. Acc ..116,.316.(2006).
. 82.. http://www.netlib.org/blas/
. 83.. http://www.netlib.org/lapack/
. 84.. http://www.netlib.org/linpack/
. 85.. http://z.cs.utexas.edu/wiki/lame.wiki/FrontPage
. 86.. http://developer.amd.com/cpu/Libraries/acml/downloads/pages/default.aspx
. 87.. http://www-03.ibm.com/systems/software/essl/index.html
. 88.. http://software.intel.com/en-us/intel-mkl/
. 89.. http://math-atlas.sourceforge.net/
. 90.. http://www.tacc.utexas.edu/tacc-projects/
. 91.. http://openmp.org/wp/
. 92.. http://www.mcs.anl.gov/research/projects/mpi/
. 93.. http://www.mcs.anl.gov/research/projects/mpich2/
. 94.. http://www.open-mpi.org/
. 95.. S.. Balay,. K.. Buschelman,.V.. Eijkhout,.W.. D.. Gropp,. D.. Kaushik,. M.. G.. Knepley,. L..
Curfman. McInnes,. B.. Smith,. and. H.. Zhang,. PETSc. Users. Manual—Revision. 3.1,.
March.2010..http://www.mcs.anl.gov/petsc/petsc-as/
. 96.. V..Hernandez,.J..E..Roman,.and.V..Vidal,.SLEPc:.A.scalable.and.lexible.toolkit.for.the.
solution.of.eigenvalue.problems,. ACM Trans. Math. Softw ..31,.351.(2005)..http://www.
grycap.upv.es/slepc/
. 97.. http://www.netlib.org/scalapack
. 98.. L..S..Blackford,.J..Choi,.A..Cleary,.E..D'Azevedo,.J..Demmel,.I..Dhillon,.J..Dongarra,.
et. al.,. ScaLAPACK User's Guide ,. Society. for. Industrial. and. Applied. Mathematics,.
Philadelphia,.PA,.1997.
. 99.. C..Vömel,.ScaLAPACK's.MRRR.Algorithm,. ACM Trans. Math. Softw ..37,.1.(2010).
.100.. T..A..Davis,. Direct Methods for Sparse Linear Systems ,.SIAM,.Philadelphia,.PA,.Sept..
2006..Part.of.the.SIAM.Book.Series.on.the.Fundamentals.of.Algorithms.
.101.. H..Zhang,.B..Smith,.M..Sternberg,.and.P..Zapol,.SIPs:.Shift-and-invert.parallel.spectral.
transformations,. ACM Trans. Math. Softw ..33,.1.(2007).
Search WWH ::




Custom Search