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Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Abstract
We demonstrate how the functional derivatives appearing in perturbative time-dependent 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 exchange-correlation 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.
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Metadata
- Authors
- Ekström, U., Visscher, L., Bast, R., Thorvaldsen, A. J., & Ruud, K.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-05-24
- Volume
- 6
- Issue
- 7
- Pages
- 1971-1980
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2396666011
- Cited by
- 227
- References
- 0
- FWCI
- 3.96
- Type
- journal article
- Language
- en
- Open access
- closed
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