All-electron full-potential implementation of real-time TDDFT in exciting
نویسندگان
چکیده
Abstract Linearized augmented planewaves combined with local-orbitals (LAPW + lo) are arguably the most precise basis set to represent Kohn–Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring evolution of electronic excitations. In this work, we present an implementation RT-TDDFT in full-potential LAPW lo code exciting . We benchmark our results against those obtained by linear-response TDDFT and calculations Octopus code, finding a satisfactory level agreement. To illustrate possible applications implementation, have chosen three examples: dynamic behavior excitations MoS 2 induced laser pulse, third harmonic generation silicon, pump–probe experiment diamond. Besides, provide further results.
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ژورنال
عنوان ژورنال: Electronic structure
سال: 2021
ISSN: ['2516-1075']
DOI: https://doi.org/10.1088/2516-1075/ac0c26