✦ LIBER ✦

State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

✍ Scribed by Christof Vömel; Stanimire Z. Tomov; Osni A. Marques; A. Canning; Lin-Wang Wang; Jack J. Dongarra

Book ID: 104021774
Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 190 KB
Volume: 227
Category: Article
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2008.01.018

No coin nor oath required. For personal study only.

✦ Synopsis

The band edge states determine optical and electronic properties of semiconductor nano-structures which can be computed from an interior eigenproblem. We study the reliability and performance of state-of-the-art iterative eigensolvers on large quantum dots and wires, focusing on variants of preconditioned CG, Lanczos, and Davidson methods. One Davidson variant, the GD + k (Olsen) method, is identified to be as reliable as the commonly used preconditioned CG while consistently being between two and three times faster.

📜 SIMILAR VOLUMES

Calculating the density of states for la

Calculating the density of states for large-scale molecular systems

✍ Chao Yang; Kazuhiko Fukui; Bobby G. Sumpter; Donald W. Noid; Robert E. Tuzun 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 86 KB 👁 2 views

Continued fraction representation of the

Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations

✍ Ozaki, Taisuke 📂 Article 📅 2007 🏛 The American Physical Society 🌐 English ⚖ 310 KB

Overlapping fragments method for electro

Overlapping fragments method for electronic structure calculation of large systems

✍ Vukmirović, Nenad; Wang, Lin-Wang 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 881 KB

Large-scale evaluation of multimodal bio

Large-scale evaluation of multimodal biometric authentication using state-of-the-art systems

✍ Snelick, R.; Uludag, U.; Mink, A.; Indovina, M.; Jain, A. 📂 Article 📅 2005 🏛 IEEE 🌐 English ⚖ 827 KB

A general approach for calculating the e

A general approach for calculating the electronic states of large molecular systems

✍ Boris K. Novosadov; Oleg Yu. Nikitin; Lev A. Gribov 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 877 KB

Large-scale configuration interaction ca

Large-scale configuration interaction calculations on the π-electron states of benzene

✍ P.J. Hay; I. Shavitt 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon