Adaptive coordinate, real-space electronic structure calculations on parallel computers

Дата и время публикации : 1995-06-19T23:08:01Z

Авторы публикации и институты :
Gil Zumbach (Department of Physics, Harvard University)
N. A. Modine (Department of Physics, Harvard University)
Efthimios Kaxiras (Department of Physics, Harvard University)

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: 4 pages, 2 Postscript figures
Первичная категория: cond-mat

Все категории : cond-mat, mtrl-th

Краткий обзор статьи: We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on a {em regular} mesh in {em curvilinear space}, which allows natural and efficient decomposition on parallel computers, and effective use of iterative numerical methods. A novel feature is the use of error analysis to optimize the curvilinear grid for highly inhomogeneous electronic distributions. We report accurate all-electron calculations for H$_2$, O, and O$_{2}$.

Category: Physics