Abstract
The calculation of molecular properties, both static and dynamic, is a central goal of theoretical chemical physics. Within response theory, time-dependent properties are obtained as functional derivatives of the quantum mechanical action functional. We review how linear and nonlinear response properties may be derived from the action functional using exact electronic states, as well as within time-dependent density functional theory. Particular emphasis is given to recently discovered spurious poles in approximate nonlinear response functions.
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Acknowledgements
The authors would like to acknowledge helpful discussions with Sreeganesh Balasubramani. This material is based on work supported by the US Department of Energy under Award Number DE-SC0008694. SMP is supported by an Arnold O. Beckman Postdoctoral Fellowship.
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Parker, S.M., Furche, F. (2018). Response Theory and Molecular Properties. In: Wójcik, M., Nakatsuji, H., Kirtman, B., Ozaki, Y. (eds) Frontiers of Quantum Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-10-5651-2_4
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