Frequency-dependent response properties and excitation energies from one-electron density matrix functionals

文献情報

出版日 2007-07-23

DOI 10.1039/B704797E

インパクトファクター 3.676

著者

Jerzy Cioslowski

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要旨

The recent formulation of the time-dependent density matrix functional theory (TD-DMFT) has opened an avenue to calculations of frequency-dependent response properties and excitation energies of atoms and molecules. In practice, the accuracy of the computed data is limited by both the errors inherent to the adiabatic approximation or its modifications and the quality of the energy functionals. The relative importance of these two factors is carefully assessed with test calculations on diatomic molecules with few electrons. The test results clearly demonstrate the superiority of an ad hoc approach that corrects the improper behavior of the adiabatic approximation at the low-frequency limit. Even more importantly, TD-DMFT convincingly removes the ambiguity in the choice of the two-electron integrals that is present in the stationary-state case. On the other hand, paralleling the previously reached conclusions pertinent to ionization potentials, the presently available BBC-type functionals are found to be insufficiently accurate to provide reliable quantitative predictions of excitation energies.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Frequency-dependent response properties and excitation energies from one-electron density matrix functionals

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