✦ LIBER ✦

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

✍ Scribed by Krüger, Thomas; Elstner, Marcus; Schiffels, Peter; Frauenheim, Thomas

Book ID: 121213772
Publisher: American Institute of Physics
Year: 2005
Tongue: English
Weight: 371 KB
Volume: 122
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1871913

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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

Comparison of density-functional, tight-

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

✍ Marks, N. A.; Cooper, N. C.; McKenzie, D. R.; McCulloch, D. G.; Bath, P.; Russo, 📂 Article 📅 2002 🏛 The American Physical Society 🌐 English ⚖ 420 KB

Nonconventional tight-binding method for

Nonconventional tight-binding method for the calculation of the total energy and spectroscopic energies of atomic clusters: Transferable parameters for silicon

✍ Khakimov, Z. M.; Tereshchuk, P. L.; Sulaymanov, N. T.; Umarova, F. T.; Swihart, 📂 Article 📅 2005 🏛 The American Physical Society 🌐 English ⚖ 295 KB

Self interaction corrected density funct

Self interaction corrected density functional calculation of the core level binding energies for simple metals, Mg and Al

✍ S.J. Mali; G.S. Sohoni; D.G. Kanhere 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 211 KB 👁 3 views

Wave functions and energy bands for narr

Wave functions and energy bands for narrow band materials: A modified tight-binding calculation for the d-bands of Cu

✍ N.O. Lipari; R.A. Deegan 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 331 KB

Extension of the Self-Consistent-Charge

Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

✍ Yang, ; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 210 KB