✦ LIBER ✦

Multigrid methods in density functional theory

✍ Scribed by Thomas L. Beck; Karthik A. Iyer; Michael P. Merrick

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 151 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:2<341::aid-qua17>3.0.co;2-e

No coin nor oath required. For personal study only.

✦ Synopsis

A multigrid method for real-space solution of the Kohn᎐Sham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitals are localized. Here, we describe details of our multigrid method, present preliminary many-electron numerical results illustrating the efficiency of the solver, and discuss its strengths and limitations.

📜 SIMILAR VOLUMES

Density-Functional Theory

✍ Paul W. Ayers; Weitao Yang 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 47 KB

Magnetism in Density Functional Theory

✍ G. Bihlmayer 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB

Applications of Density Functional Theor

Applications of Density Functional Theory-Based Methods in Medicinal Chemistry

✍ Sulpizi, M. ;Folkers, G. ;Rothlisberger, U. ;Carloni, P. ;Scapozza, L. 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 282 KB 👁 2 views

Conceptual Density Functional Theory

✍ P. Geerlings; F. De Proft; W. Langenaeker 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 49 KB 👁 1 views

## Abstract For Abstract see ChemInform Abstract in Full Text.

Excited states in density functional the

Excited states in density functional theory

✍ Á. Nagy 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB 👁 1 views

Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ž . Iafrate KLI approximation is derived.

Geometry optimization in density functio

Geometry optimization in density functional methods

✍ J. Ulises Reveles; Andreas M. Köster 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 198 KB

## Abstract The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm for the selection of primitive coordinates according to their contribution to the nonredundant coordinate space is presented. W