%0 Journal Article %1 Maitra2004 %A Maitra, Neepa T. %A Zhang, Fan %A Cave, Robert J. %A Burke, Kieron %D 2004 %I AIP %J The Journal of Chemical Physics %K (electron); correlations density electron exchange excited functional ground interactions states; theory; %N 13 %P 5932-5937 %R 10.1063/1.1651060 %T Double excitations within time-dependent density functional theory linear response %U http://link.aip.org/link/?JCP/120/5932/1 %V 120 %X Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange–correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron–electron interaction is weak. Building on this, we construct a nonempirical approximation for the general case, and illustrate our results on a simple model

@article{Maitra2004, abstract = {Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange–correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron–electron interaction is weak. Building on this, we construct a nonempirical approximation for the general case, and illustrate our results on a simple model}, added-at = {2010-01-22T12:15:18.000+0100}, author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron}, biburl = {https://www.bibsonomy.org/bibtex/2fe5c5eb08464a4f2f553fc10e3f6a487/myrta}, description = {Time dependent density functional theory; Memory effects kernel; breakdown adiabatic approximation}, doi = {10.1063/1.1651060}, file = {:home/cfc/myrta/VirtualLibrary/MemoryKernel/JChemPhys_120_5932.pdf:PDF}, interhash = {ccc77f7ebb18e72e985c8f08d0d2752c}, intrahash = {fe5c5eb08464a4f2f553fc10e3f6a487}, journal = {The Journal of Chemical Physics}, keywords = {(electron); correlations density electron exchange excited functional ground interactions states; theory;}, number = 13, pages = {5932-5937}, publisher = {AIP}, review = {Very clear and pedagogical illustration of the frequency dependence of the kernel using simple arguments/model. Proposal of a a posteriori correction to the adiabatic scheme. Application in Cave et al (CPL 2004).}, timestamp = {2010-01-22T12:15:20.000+0100}, title = {Double excitations within time-dependent density functional theory linear response}, url = {http://link.aip.org/link/?JCP/120/5932/1}, volume = 120, year = 2004 }