Quantum-mechanical interpretation of time-dependent density-functional theory

Roberto D’Agosta, Giovanni Vignale

Mark E. Casida

Ángel S. Sanz, X. Gimenez, J. M. Bofill +1 more

This article has been published as a chapter in "Chemical Reactivity Theory: A Density Functional View", ed. P. K. Chattaraj (CRC Press, New York, 2009), ch. 8, p. 105. In it, an overview of the relationship between time-dependent DFT and quantum hydrodynamics is presented, showing the role that Bohmian mechanics can play within the ab-initio methodology as both a numerical and an interpretative tool.

Arno Schindlmayr

Ángel S. Sanz, Xavier Giménez, Josep María Bofill +1 more

In it, an overview of the relationship between time-dependent DFT and quantum hydrodynamics is presented, showing the role that Bohmian mechanics can play within the ab-initio methodology as both a numerical and an interpretative tool.

Adam Wasserman, Neepa T. Maitra, Eric J. Heller

Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using the linear response formalism of time-dependent density functional theory (TDDFT) to study the case when chaos is induced by electron-interaction alone. Nearest-neighbor level-spacing statistics are in principle exactly and directly accessible from TDDFT. We discuss how the TDDFT linear response procedure can reveal information about the mechanism of chaos induced by electron-interaction alone. A simple model of a two-electron quantum dot highlights the necessity to go beyond the adiabatic approximation in TDDFT.