Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy
نویسندگان
چکیده
منابع مشابه
Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy.
Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued fraction whose coefficients can be obtained from the nonsymmetric block-Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation...
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As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between circular dichroism and optical rotatory power. We find that the theory describes the measured circular dichroism of the lowest states in methyloxirane with a...
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II. Interaction of light with matter 7 A. Absorption of radiation by matter 10 B. Spontaneous emission 13 C. Selection Rules: Transitions within the same electronic state 15 1. Rotational Selection Rules 16 2. Vibrational Selection Rules 17 D. Pure Rotation Transitions 18 E. Vibration-Rotation Transitions 22 1. Q branches 24 F. Electronic-Rotational-Vibrational Transitions 25 G. Selection Rules...
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In this paper we propose an extension of the self-consistent charge-density-functional tight-binding ~SCCDFTB! method @M. Elstner et al., Phys. Rev. B 58, 7260 ~1998!#, which allows the calculation of the optical properties of finite systems within time-dependent density-functional response theory ~TD-DFRT!. For a test set of small organic molecules low-lying singlet excitation energies are com...
متن کاملTime-dependent density functional theory.
Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.96.113001