Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

U.E. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen, K. Ruud

Research output: Contribution to JournalArticleAcademicpeer-review


We demonstrate how the functional derivatives appearing in perturbative timedependent density functional theory can be calculated using automatic differentiation. The approach starts from a computer implementation of the exchange-correlation energy functional, from which arbitrary-order derivatives are generated automatically. Automatic differentiation is shown to provide an accurate, general, and efficient implementation of higher-order exchangecorrelation functional derivatives that is easy to maintain. When used in combination with an arbitrary-order response solver, the methodology allows us to generate arbitrary-order response functions from time-dependent density functional theory. © 2010 American Chemical Society.
Original languageEnglish
Pages (from-to)1971
JournalJournal of Chemical Theory and Computation
Publication statusPublished - 2010


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