Chemistry Reference
In-Depth Information
. 32.. Y.. Zhang.. and. W.. Yang,. Comment. on. Generalized. Gradient. Approximation. Made.
Simple,.
Phys. Rev. Lett
.
80
,.890.(1998).
. 33.. B..Hammer,.L..B..Hansen,.and.J..K..Nørskov,.Improved.adsorption.energetics.within.
density-functional.theory.using.revised.Perdew-Burke-Ernzerhof.functionals,.
Phys. Rev
B
.
59
,.7413.(1999).
. 34.. L..S..Pedroza,.A..J..R..da.Silva,.and.K..Capelle,.Gradient-dependent.density.functionals.
of.the.Perdew-Burke-Ernzerhof.type.for.atoms,.molecules,.and.solids,.
Phys. Rev. B
.79,.
201106(R).(2009).
. 35.. A.. D.. Becke,. A. new. mixing. of. Hartree-Fock. and. local. density-functional. theories,.
J. Chem. Phys
.
98
,.1372.(1993).
. 36.. J.. P.. Perdew,. M.. Ernzerhof,. and. K.. Burke,. Rationale. for. mixing. exact. exchange. with.
density.functional.approximations,.
J. Chem. Phys
.
105
,.9982.(1996).
. 37.. C..Adamo..and.V..Barone,.Toward.reliable.density.functional.methods.without.adjust-
able.parameters:.The.PBE0.model,.
J. Chem. Phys
.110,.6158.(1999).
. 38.. J..Paier,.M..Marsman,.K..Hummer,.G..Kresse,.I..C..Gerber,.and.J..G..Ángyán,.Screened.
hybrid. density. functionals. applied. to. solids,.
J. Chem. Phys
.
124
,. 154709. (2006);.
ibid
.
125
,.249901.(2006).
. 39.. J..Paier,.M..Marsman,.and.G..Kresse,.Performance.of.B3LYP.for.solids:.Why.does.the.
B3LYP.hybrid.functional.fail.for.metals?,.
J. Chem. Phys
.127.024103.(2007).
. 40.. A.. Goerling.. and. M.. Levy,. Exact. Kohn-Sham. scheme. based. on. perturbation. theory,.
Phys. Rev. A
.
50
,.196-204.(1994).
. 41.. S..F..Sousa,.P..A..Fernandes,.and.M..J..Ramos,.General.performance.of.density.function-
als,.
J. Phys. Chem A
.
111
,.10439.(2007).
. 42.. C..J..Cramer,.
Essentials of Computational Chemistry
,.Wiley,.New.York,.126.(2002).
. 43.. S..H..Vosko,.L..Wilk,.and.M..Nusair,.Accurate.spin-dependent.electron.liquid.correla-
tion. energies. for. local. spin. density. calculations:.A. critical. analysis,.
Can. J. Phys
.
58
,.
1200.(1980).
. 44.. P..J..Feibelman,.Surface.diffusion.mechanis.versus.electric.ield:.Pt/Pt001,.
Phys. Rev. B
.
64
,.125403.(2001).
. 45.. J..Neugebauer..and.M..Schefler,.Adsorbate-substrate.and.adsorbate-adsorbate.interac-
tions.of.Na.and.K.adlayers.on.Al(111),.
Phys. Rev. B
.
46
,.16067.(1992).
. 46.. P..A..Schultz,.Local.electrostatic.moments.and.periodic.boundary.conditions,.
Phys. Rev.
B
.
60
,.1551.(1999).
. 47.. L.. Bengtsson,. Dipole. correction. for. surface. supercell. calculations,.
Phys. Rev. B
.
59
,.
12301.(1999).
. 48.. J..P..Perdew,.A..Ruzsinszky,.G..I..Csonka,.O..A..Vydrov,.G..E..Scuseria,.L..A..Constantin,.
X..Zhou,.and.K..Burke,.Restoring.the.density-gradient.expansion.for.exchange.in.solids.
and.surfaces,.
Phys. Rev. Lett
.
100
,.136406.(2008).
. 49.. Z.. Yan,. J.. P.. Perdew,. and. S.. Kurth,. Density. functional. for. short-range. correlation:.
Accuracy.of.the.random-phase.approximation.for.isoelectronic.energy.changes,.
Phys.
Rev. B
.
61
,.16430.(2000).
. 50.. P.. J.. Feibelman,. First-principles. calculational. methods. for. surface-vacancy. formation.
energies,. heats. of. segregation,. and. surface. core-level. shifts,.
Phys. Rev. B
.
39
,. 4866.
(1989)..
Phys. Rev. B
.
38
,.12133.(1988)..
Phys. Rev. Lett.
65
,.729.(1990).
. 51.. P..T..Sprunger,.L..Petersen,.E..W..Plummer,.E..Laegsgaard,.and.F..Besenbacher,.Giant.
friedel.oscillations.on.the.beryllium(001).surface,.
Science
.
275
,.1764.(1998).
. 52.. D..R..Hamann,.Generalized.norm-conserving.pseudopotentials,.
Phys. Rev. B
.
40
,.2980.
(1989).
. 53.. N..Troullier..and.J..L..Martins,.Eficient.pseudopotentials.for.plane-wave.calculations,.
Phys. Rev. B
.
43
,.193.(1991).
. 54.. O..A..von.Lilienfeld..and.P..A..Schultz,.Structure.and.band.gaps.of.Ga-V.semiconduc-
tors:.The.challenge.of.Ga.pseudopotentials,.
Phys. Rev. B
.
77
,.115202.(2008).
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