✦ LIBER ✦

Corrected penalty-functional method for linear-scaling calculations within density-functional theory

✍ Scribed by Haynes, P. D.; Payne, M. C.

Book ID: 121481038
Publisher: The American Physical Society
Year: 1999
Tongue: English
Weight: 104 KB
Volume: 59
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.59.12173

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Linear scaling density functional calcul

Linear scaling density functional calculations via the continuous fast multipole method

✍ Christopher A. White; Benny G. Johnson; Peter M.W. Gill; Martin Head-Gordon 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 756 KB

Efficient Linear-Scaling Density Functio

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

✍ Khaliullin, Rustam Z.; VandeVondele, Joost; Hutter, Jürg 📂 Article 📅 2013 🏛 American Chemical Society 🌐 English ⚖ 458 KB

Calculations for millions of atoms with

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

✍ Bowler, D R; Miyazaki, T 📂 Article 📅 2010 🏛 Institute of Physics 🌐 English ⚖ 335 KB

Band-structure calculations for semicond

Band-structure calculations for semiconductors within generalized-density-functional theory

✍ Remediakis, I.; Kaxiras, Efthimios 📂 Article 📅 1999 🏛 The American Physical Society 🌐 English ⚖ 177 KB

Calculating optical absorption spectra f

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

✍ Ratcliff, Laura E.; Hine, Nicholas D. M.; Haynes, Peter D. 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 885 KB

A pseudo-scattering technique for bound

A pseudo-scattering technique for bound state calculations within density functional theory

✍ P.K. Chattaraj 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 219 KB

The Euler-Lagrange equation in density functional theory is generally a differential (or integro-differential) equation. An integral equation for direct calculations has been obtained from the Euler-Lagrange equation. It is easier to solve the new equation numerically than the original differential