๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Thick-Restart Lanczos Method for Electronic Structure Calculations

โœ Scribed by K Wu; A Canning; H.D Simon; L.-W Wang

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
189 KB
Volume
154
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.

โœฆ Synopsis

This paper describes two recent innovations related to the restarted Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Previous restarted versions of the Lanczos method use considerably more iterations than the non-restarted versions, largely because too much information is discarded during restarting. The thick-restart technique provides a mechanism to preserve a large portion of the existing basis and dynamic restarting schemes decide exactly how many vectors to save. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-selfconsistent electronic structure calculations.

๐Ÿ“œ SIMILAR VOLUMES

General method for symmetry orbitals and
General method for symmetry orbitals and tensors in electronic structure calculations
โœ Taijin Zhou; Yirong Mo ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 250 KB ๐Ÿ‘ 2 views

The symmetry orbital tensor SOT method, which makes full use of symmetries in all point groups and can be applied to the self-consistent field ลฝ . SCF and post-SCF calculations, is introduced. The principal feature of this ลฝ . method is the definition of the symmetry orbitals SOs . Any element in a

Low Complexity Algorithms for Electronic
Low Complexity Algorithms for Electronic Structure Calculations
โœ S. Goedecker ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 382 KB

Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals. For large systems this approach is potentially faster since it offers \(O(N)\) scaling with respect to the

Unconstrained Energy Functionals for Ele
Unconstrained Energy Functionals for Electronic Structure Calculations
โœ Bernd G Pfrommer; James Demmel; Horst Simon ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 88 KB

The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of condensed matter electronic structure density functional calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the e

Frozen density matrix approach for elect
Frozen density matrix approach for electronic structure calculations
โœ Tai-Sung Lee; Weitao Yang ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 151 KB

A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as ลฝ . the frozen part. After a single-point self-consistent fiel