✦ LIBER ✦

Comparison of density-functional, tight-binding, and empirical methods for the simulation of amorphous carbon

✍ Scribed by Marks, N. A.; Cooper, N. C.; McKenzie, D. R.; McCulloch, D. G.; Bath, P.; Russo, S. P.

Book ID: 121335193
Publisher: The American Physical Society
Year: 2002
Tongue: English
Weight: 420 KB
Volume: 65
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.65.075411

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Self-consistent-charge density-functiona

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

✍ Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th. 📂 Article 📅 1998 🏛 The American Physical Society 🌐 English ⚖ 239 KB

Adsorption and migration of carbon adato

Adsorption and migration of carbon adatoms on carbon nanotubes: Density-functional ab initio and tight-binding studies

✍ Krasheninnikov, A.; Nordlund, K.; Lehtinen, P.; Foster, A.; Ayuela, A.; Nieminen 📂 Article 📅 2004 🏛 The American Physical Society 🌐 English ⚖ 444 KB

The semi-empirical tight-binding model f

The semi-empirical tight-binding model for carbon allotropes “between diamond and graphite”

✍ Lytovchenko, V.; Kurchak, A.; Strikha, M. 📂 Article 📅 2014 🏛 American Institute of Physics 🌐 English ⚖ 724 KB

Validation of the density-functional bas

Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data

✍ Krüger, Thomas; Elstner, Marcus; Schiffels, Peter; Frauenheim, Thomas 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 371 KB

Structural and electronic properties of

Structural and electronic properties of liquid and amorphous carbon calculated by the ‘fuzzy’ tight-binding Monte Carlo method

✍ M. Krajčí; J. Hafner 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 412 KB

Relativistic Parametrization of the Self

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies †

✍ Witek, Henryk A.; Köhler, Christof; Frauenheim, Thomas; Morokuma, Keiji; Elstner 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 171 KB