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Volumn , Issue , 2009, Pages 1-238

Density Functional Theory: A Practical Introduction

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EID: 84864540697     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470447710     Document Type: Book
Times cited : (1123)

References (134)
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    • There is an enormous literature describing DFT calculations relevant to surface processes. Here we list several historical and representative examples.
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    • Improvements to the NEB method including a better estimation of the tangent to the MEP are described in G. Henkelman and H. Jónsson, J. Chem. Phys. 113 (2000), 9978-9985.
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    • The kinetic Monte Carlo (kMC) algorithm we have described is straightforward to derive and implement but is not necessarily the most efficient of the various algorithms that exist. For a careful review of the properties and efficiency of different kMC algorithms, see J. S. Reese, S. Raimondeau, and D. G. Vlachos, J. Comput. Phys. 173 (2001), 302-321.
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    • W.-X. Li, C. Stampfl, and M. Scheffler, Insights into the Function of Silver as an Oxidation Catalyst by ab initio Thermodynamics, Phys. Rev. B 68 (2003), 165412, gives detailed references for the years of experimental work that went into understanding this problem.
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    • The statistical thermodynamics that underlies the results in this chapter are described in most textbooks on molecular statistical mechanics. One well-known example is D. A. McQuarrie, Statistical Mechanics, University Science Books, Sausalito, CA, 2000.
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    • Our discussion of vacancies in Section 7.1.1 only looked at the simplest situation where a vacancy is created by removing one atom and all its electrons. In some insulating materials, charged defects are more stable than uncharged defects. A good example of using DFT to describe this situation is: C. G. van de Walle and J. Neugabauer, Universal Alignment of Hydrogen Levels in Semiconductors, Insulators, and Solutions, Nature 423 (2003), 626.
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    • The second of these articles is an example where the chemical potential of one of the relevant species is not defined with respect to a gaseous state.
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    • The following studies give several applications of ab initio MD that sample the very large literature on this topic. For a discussion of simulating supercooled liquid alloys, see M. Widom, P. Ganesh, S. Kazimirov, D. Louca, and M. Mihalkovič, J. Phys.: Condens. Matter, 20 (2008), 114114.
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