OPTIMIZED QUASIPARTICLE DENSITY FUNCTIONAL APPROACH FOR MULTIELECTRON ATOMIC SYSTEMS

Автор(и)

  • A. Glushkov
  • V. Kovalchuk
  • A. Sofronkov
  • A. Svinarenko

DOI:

https://doi.org/10.18524/0235-2435.2020.29.225482

Анотація

Представлена ​​оптимізована версія квазічастинкової теорії функціонала густини (ТФГ), побудованої на принципах теорії фермі-рідини Ландау-Мігдала і введенні оптимального одноквазічастинкового уявлення в теорії багатоелектронних систем. Основні рівняння теорії можуть бути природно отримані на основі варіаційного принципу, виходячи з лагранжіану атомної системи, представленого у вигляді функціоналу трьох квазічастинкових густин. Останні аналогічні стандартним електронній густині Хартрі-Фока (ХФ) і густині кінетичної енергії; однак, третя густина не має аналога в теорії ХФ або стандартній ТФГ і з'являється як результат урахування енергетичної залежності масового оператора квазічастинок. Розроблений підхід до побудови базису власних функцій видається більш ефективним у порівнянні з аналогічними базисами інших одночасткових уявлень, зокрема, в наближеннях ХФ або стандартному наближенні Кона-Шема і ін.

Посилання

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2020-12-24

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