Abstract
Orbital functionals have developed into powerful tools of modern TDDFT as they allow to tackle two of the theory’s most notorious problems: By explicitly using the orbitals, functionals that are free from electronic self-interaction and that incorporate particle number discontinuities in the ex-change–correlation potential can be constructed. This chapter presents an overview of why orbital functionals are needed and of the different ways in which they can be employed. The problem of electronic self-interaction and the advantages and drawbacks of the Kohn–Sham and generalized Kohn–Sham way of using orbital functionals are addressed. The problem of the time-dependent optimized effective potential is discussed in detail, and the chapter closes by looking at a few examples of orbital functionals which have been successfully used in practice.
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Notes
- 1.
Changes in particle number that may be due to numerical techniques such as absorbing boundaries are not relevant in this context because they do not represent physical changes of the particle number, but are a consequence of the numerical limitation that in practical calculations the grid size or basis set size is limited.
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© 2012 Springer-Verlag Berlin Heidelberg
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Kümmel, S. (2012). Orbital Functionals. In: Marques, M., Maitra, N., Nogueira, F., Gross, E., Rubio, A. (eds) Fundamentals of Time-Dependent Density Functional Theory. Lecture Notes in Physics, vol 837. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23518-4_6
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DOI: https://doi.org/10.1007/978-3-642-23518-4_6
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-23517-7
Online ISBN: 978-3-642-23518-4
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