期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 7, 页码 1971-1980出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct100117s
关键词
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资金
- Norwegian Research Council through a Centre of Excellence [179568/V30]
- YFF [162746/V00]
- VIBRON [177558/V30]
- Norwegian Supercomputing Program
- Netherlands Organisation for Scientific Research (NWO)
- Wenner-Gren foundations
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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