Some Practical Considerations for Density Functional Theory Studies of Chemistry at Metal Surfaces - Metallic Systems: A Quantum Chemist's Perspective - page 163

6 Some Practical

Considerations for
Density Functional
Theory Studies
of Chemistry at
Metal Surfaces

Rudolph J. Magyar, Ann E. Mattsson,
and Peter A. Schultz

CONTENTS

6.1. Introduction................................................................................................... 164
6.2. Challenges.Arising.in.the.Simulation.of.Metals........................................... 164
6.3. Density.Functional.Theory............................................................................ 166
6.3.1. Local.Density.Approximation........................................................... 171
6.3.2. Functionals.from.Model.Systems,.the.AM05.Functional................. 172
6.3.3. Constraint-Based.Construction,.PBE.and.TPSS.Functionals........... 173
6.3.4. Empirical.Construction,.the.BLYP.and.RPBE.Functionals.............. 174
6.3.5. Hybrid.Functionals............................................................................ 175
6.3.6. Functional.Based.on.the.Adiabatic.Connection.Relationship........... 175
6.4. Simulating.Chemistry.at.Metal.Surfaces...................................................... 176
6.4.1. Slab.Model.of.a.Surface.................................................................... 177
6.4.2. Bulk.Lattice.Parameters.and.Slab.Models........................................ 181
6.4.3. Computational.Methods.................................................................... 182
6.4.4. Pseudopotentials................................................................................ 183
6.4.5. Computational.Model.for.an.Erbium.Surface................................... 184
6.4.6. Erbium.Example:.Properties.of.a.Clean.Surface.............................. 188
6.4.7. Surface.Super-Cells.and.Chemistry.at.Surfaces............................... 193
6.5. Conclusions................................................................................................... 195
Acknowledgments.................................................................................................. 195
References.............................................................................................................. 195

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