Chemistry Reference
In-Depth Information
. 55.. M.. Fuchs.. and. M.. Schefler,.Ab. initio. pseudopotentials. for. electron. structure. calcula-
tions. of. polyatomic. systems. using. density. functional. theory,. Comput. Phys. Commun .
119 ,.67.(1999).
. 56.. D..Vanderbilt,.Soft.self-consistent.pseudopotentials.in.a.generalized.eigenvalue.formu-
lation,. Phys. Rev. B . 41 ,.7892.(1990).
. 57.. G..Kresse..and.J..Joubert,.From.ultrasoft.pseudopotentials.to.the.projector.augmented.
wave. method,. Phys. Rev. B . 59 ,. 1758. (1999).. L.. Kleinman.. and. D.. M.. Bylander,.
Eficacious.form.for.model.pseudopotentials,. Phys. Rev. Lett . 48 ,.1425.(1982).
. 58.. L..Kleinman..and.D..M..Bylander,.Eficacious.form.for.model.pseudopotentials,. Phys.
Rev. Lett . 48 ,.1425.(1982).
. 59.. R..R..Wixom,.J..F..Browning,.C..S..Snow,.P..A..Schultz,.and.D..R..Jennison,.First.prin-
ciples.site.occupation.and.migration.of.hydrogen,.helium,.and.oxygen.in.β-phase.erbium.
hydride,. J. Appl. Phys ,. 103 ,.123708.(2008).
. 60.. D..R..Jennison,.P..A..Schultz,.D..B..King,.and.K..R..Zavedil,.BaO/W(111).thermionic.
emitters.and.the.effectts.of.Sc,.Y..LA,.and.the.density.functional.used.in.the.computa-
tions,. Surf. Sci . 549 ,.115.(2004).
. 61.. J..C..Boettger,.Nonconvergence.of.surface.energies.obtained.from.thin-ilm.calculations,.
Phys. Rev. B . 49 ,.16798.(1994).
. 62.. V..Fiorentini..and.M..Methfessel,.Extracting.convergent.surface.energies.from.slab.cal-
culations,. J. Phys. Condens. Matter . 8 ,.6525.(1996).
. 63.. J.. L.. F.. Da. Silva,. C.. Stampl,. and. M.. Schefler,. Converged. properties. of. clean. metal.
surfaces.by.all-electron.irst-principles.calculations,. Surf. Sci . 600 ,.703-715.(2006).
. 64.. I.. Dabo,. B.. Kozinsky,. N.. E.. Singh-Miller,. and. N.. Marzari,. Electrostatics. in. periodic.
boundary.conditions.and.real-space.corrections,. Phy. Rev. B . 77 ,.115139.(2008).
. 65.. P.. J.. Feibelman,. B.. Hammer,. J.. K.. Nørskov,. F.. Wagner,. M.. Schefler,. R.. Stumpf,.
R..Watwe,.and.J..Dumesic,.The.CO/Pt(111).puzzle,. J. Phys. Chem. B . 105 ,.4018.(2001).
. 66.. . P..A.. Schultz,. SEQQUEST. code,. Sandia. National. Laboratories,. see. http://dft.sandia.
gov/Quest/
. 67.. N..J..Mosey..and.E..A..Carter,.Ab.initio.LDA+U.prediction.of.the.tensile.properties.of.
chromia.across.multiple.length.scales,. J. Mech. Phys. Solids . 57 ,.287.(2009).
. 68.. P..A..Schultz,.Theory.of.defect.levels.and.the.“Band.Gap.Problem”.in.silicon,. Phys. Rev.
Lett . 96 ,.246401.(2006).
. 69.. J.. Heyd,. G.. E.. Scuseria,. and. M.. Ernzerhof,. Hybrid. functionals. based. on. a. screened.
Coulomb.potential,. J. Chem. Phys . 118 ,.8207.(2003).
. 70.. D..C..Langreth..and.M..J..Mehl,. Phys. Rev. B . 28 ,.18091834,.(1983).
. 71.. A..E..Mattsson,.R..Armiento,.P..A..Schultz,.and.T..R..Mattsson,.Nonequivalence.of.the.
generalized.gradient.approximations.PBE.and.PW91,. Phys. Rev. B . 73 ,.195123.(2006).
. 72.. J..P..Perdew..and.A..Zunger,.Self-interaction.correction.to.density-functional.approxi-
mations.for.many-electron.systems,. Phys. Rev. B . 23 ,.5048.(1981).
. 73.. L..Vitos,.B..Johansson,.J..Kollár,.and.H..L..Skriver,.Exchange.energy.in.the.local.Airy.
gas.approximation,. Phys. Rev. B . 62 ,.10046.(2000).
. 74.. G..H..Gonnet,.D..E..G..Hare,.D..J..Jerey,.and.D..E..Knuth,.On.the.LambertW.Function,.
Adv. Comput. Math . 5 .329.(1996).
. 75.. Subroutines. and. information. about. AM05. are. available. at. http://dft.sandia.gov/
functionals/AM05.html
. 76.. X..Y..Pan,.V..Sahni,.and.L..Massa,.Normalization.and.fermi-coulomb.and.coulomb.hole.
sum.rules.for.approximate.wave.functions,. Int. . J. Quantum Chem . 107 ,.816.(2006).
. 77.. P.. A.. Schultz,. Charged. local. defects. in. extended. systems,. Phys. Rev. Lett . 84 ,. 1942.
(2000).
. 78.. P..J..Feibelman,.Force.and.total.energy.calculations.for.a.spatially.compact.adsorbate.on.
an.extended.metallic.crystal.surface,. Phys. Rev. B . 35 ,.2626.(1987).
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