X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption.
We discuss our implementation and application of time-dependent density functional theory (TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) and real-time (RT) approaches. We briefly describe our restricted excitation window TDDFT (REW-TDDFT) approach for core excitations, which has also been reported by other groups. This is followed by a detailed discussi...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct500943m