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Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections

التفاصيل البيبلوغرافية
العنوان: Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections
المؤلفون: Qi Ou, Joseph E. Subotnik, Ethan Alguire
المصدر: The journal of physical chemistry. B. 119(24)
سنة النشر: 2014
مصطلحات موضوعية: Physics, Conical surface, Time-dependent density functional theory, Conical intersection, Surfaces, Coatings and Films, Vibronic coupling, Computational chemistry, Excited state, Quantum mechanics, Materials Chemistry, Density functional theory, Physical and Theoretical Chemistry, Random phase approximation, Wave function
الوصف: In this paper, we present a formalism for derivative couplings between time-dependent density functional theory (TD-DFT) excited states within the random- phase approximation (RPA) using analytic gradient theory. Our formalism is based on a pseudo-wavefunction approach in a companion paper (DOI 10.1021/jp505767b), and can be checked against finite-difference overlaps. Our approach recovers the correct properties of derivative couplings around a conical intersection (CI), which is a crucial prerequisite for any derivative coupling expression. As an example, we study the test case of protonated formaldimine (CH2NH2 + ).
تدمد: 1520-5207
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63785eb4137a0fa0e36ac22c49729be3
https://pubmed.ncbi.nlm.nih.gov/25090155
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....63785eb4137a0fa0e36ac22c49729be3
قاعدة البيانات: OpenAIRE
الوصف
تدمد:15205207