2born (2born) wrote,

Экситоны и уравнение Бете-Солпитера

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry: https://arxiv.org/abs/2006.09440
Xavier Blase, Ivan Duchemin, Denis Jacquemin, Pierre-François Loos

The many-body Green's function Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In particular, the combination of the so-called GW approximation of many-body perturbation theory, giving access to reliable ionization energies and electron affinities, and the BSE formalism, able to model UV/Vis spectra by catching excitonic effects, has shown to provide accurate singlet excitation energies in many chemical scenarios with a typical error of 0.1--0.3 eV. With a similar computational cost as time-dependent density-functional theory (TD-DFT), the BSE formalism is able to provide an accuracy on par with the most accurate global and range-separated hybrid functionals without the unsettling choice of the exchange-correlation functional, resolving further known issues (e.g., charge-transfer excitations) and offering a well-defined path to dynamical kernels. In this \textit{Perspective} article, we provide a historical overview of the BSE formalism, with a particular focus on its condensed-matter roots. We also propose a critical review of its strengths and weaknesses in different chemical situations. Future directions of developments and improvements are also discussed.
Comments: 13 pages, 3 figures, invited Perspective article
Tags: Мегаучебник или Что я читал и похвалил, разгребая arXiv'ы

  • Быстрозяма:)

    2021-10-14-zim_reduced.jpg © qedqed.iMGSRC.RU 2021-10-14-zim_corr0.jpg © qedqed.iMGSRC.RU 2021-10-14-zim_detail.png ©…

  • Семья зимородков от 17 августа

    Накануне я проверил место, где снял зимородочью детвору в конце июня (там обрывистый берег и заросли, так просто не подберешься). И там от мпеня…

  • Зимородок улетает

    Этого зимородка я зарегистрировал на той же самой палке, на которой в свое время сидела кваква (и там же я снимал рыбок). Но, в отличие от кваквы,…

  • Post a new comment


    default userpic

    Your reply will be screened

    Your IP address will be recorded 

    When you submit the form an invisible reCAPTCHA check will be performed.
    You must follow the Privacy Policy and Google Terms of use.