Главная    Ex Libris    Книги    Журналы    Статьи    Серии    Каталог    Wanted    Загрузка    ХудЛит    Справка    Поиск по индексам    Поиск    Форум   

Поиск по указателям

Feynman R.P. — Forces in molecules
Feynman R.P. — Forces in molecules

Читать книгу

Скачать книгу с нашего сайта нельзя

Обсудите книгу на научном форуме

Нашли опечатку?
Выделите ее мышкой и нажмите Ctrl+Enter

Название: Forces in molecules

Автор: Feynman R.P.


The explicit incorporation of the non-local expression for the Pechukas force in a standard molecular dynamics code leads to considerable computational difficulties. For example, Webster et al. have derived a scheme in which quantum forces on the bath particles are calculated using the expression given in Eq. 13); however, the quantum coherence is only retained during typical time intervals comparable to the timestep used to evolve the dynamics of the bath, i.e. a few femtoseconds. After this period, the quantum subsystem is projected onto one instantaneous eigenstate which is chosen according to the result of a stochastic process. A somewhat more simplified procedure has been proposed by Tully. The quantum forces are considered local in time and computed according to the Hellman-Feynman expression. Recently, Coker and Xiao [21] have shown that Tully's scheme can be derived from the expression of Pechukas using first order perturbation theory. We will now briefly present the simulation algorithm that we have used to generate the time evolution of the electronic degrees of freedom coupled to a bath of classical particles with coordinates using a surface hopping algorithm. In our presentation, we will follow closely previous results of Tully [and Coker and Xiao.

Язык: en

Рубрика: Физика/

Статус предметного указателя: Неизвестно

ed2k: ed2k stats

Год издания: 1939

Количество страниц: 4

Добавлена в каталог: 08.04.2013

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
Предметный указатель
       © Электронная библиотека попечительского совета мехмата МГУ, 2004-2017
Электронная библиотека мехмата МГУ | Valid HTML 4.01! | Valid CSS! О проекте