✦ LIBER ✦

On the hartree-fock limit for metallic hydrogen with plane wave basis

✍ Scribed by Jens Oddershede; Lalit Kumar; Hendrik J. Monkhorst

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 238 KB
Volume: 8
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560080847

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electronic-structure studies of solides.

Electronic-structure studies of solides. V. Rigorous Hartree-Fock treatment of metallic hydrogen using a plane-wave basis

✍ Lalit Kumar; Hendrik J. Monkhorst; Jens Oddershede 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 807 KB

## Abstract We have performed Hartree‐Fock calculations for simple cubic metallic hydrogen crystals using Bloch functions expanded in plane waves, All integrals were evaluated accurately including exchangeterms. Increasingly larger basis sets were used, and the total Hartree‐Fock energy obtained wi

Hartree-Fock limit and configuration int

Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: Comparison with EMS experiments

✍ E.R. Davidson; D. Feller; C.M. Boyle; Ludwik Adamowicz; S.A.C. Clark; C.E. Brion 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 530 KB

An instability condition for the Hartree

An instability condition for the Hartree–Fock solution of the infinite one-dimensional system with two-crossing bands. I. Singlet-instability check of metallic carbon nanotube

✍ Kazuyoshi Tanaka; Mayumi Okada; Yuanhe Huang; Takao Yoshii; Akihiro Ito 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 227 KB 👁 2 views

An instability condition is derived for the Hartree-Fock solution so that it can be applied to the system in which the highest occupied and the lowest unoccupied bands cross at the in-between point in the Brillouin zone. The instability check developed here is further applied to a metallic single-wa