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CHAPTER 12

Real-time and Real-space Time-dependent Density-functional Theory Approach to Attosecond Dynamics

After the advances in strong infrared laser sources and high harmonic generation techniques, the measurement of attosecond dynamics of excited states in molecules has become a reality in many laboratories around the world. The interpretation of these novel ultrafast experiments, aiming at increasingly large molecules, poses considerable theoretical and computational challenges that can be tackled in the framework of time-dependent density functional theory (TDDFT). In this chapter we survey the basics of TDDFT in its real-time and real-space implementation, with particular emphasis on its advantages and limitations in the description of attosecond dynamics. The applicability of this approach to simulate time-resolved absorption and photoelectron spectroscopies is covered in detail.

Publication details

https://doi.org/10.1039/9781788012669-00424
Print publication date
31 Aug 2018
Copyright year
2019
Print ISBN
978-1-78262-995-5
PDF eISBN
978-1-78801-266-9
ePub eISBN
978-1-78801-513-4