Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Literature Information

Publication Date 2018-10-02
DOI 10.1039/C8CP03957G
Impact Factor 3.676
Authors

Johanna I. Fuks, Lionel Lacombe, Søren E. B. Nielsen, Neepa T. Maitra


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Abstract

A decomposition of the exact exchange–correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange–correlation hole and the difference between the one-body density matrix of the interacting and Kohn–Sham systems, which must be approximated in terms of quantities accessible from the Kohn–Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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