✦ LIBER ✦

Finite electric field in density functional calculations with periodic boundary conditions

✍ Scribed by P. Umari; Alfredo Pasquarello

Book ID: 116374123
Publisher: Elsevier Science
Year: 2004
Tongue: English
Weight: 228 KB
Volume: 30
Category: Article
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2004.01.018

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Doping of Polyaniline by Acid−Base Chemi

Doping of Polyaniline by Acid−Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions

✍ Varela-Álvarez, Adrián; Sordo, José A.; Scuseria, Gustavo E. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 437 KB

Studies on fluorinated polyurethanes by

Studies on fluorinated polyurethanes by X-ray diffraction and density functional theory calculations with periodic boundary conditions

✍ Li-Fen Wang 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 460 KB

Structure and Magnetic Properties of Nit

Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions

✍ Improta, Roberto; Kudin, Konstantin N.; Scuseria, Gustavo E.; Barone, Vincenzo 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 137 KB

Elasticity effects in electronic structu

Elasticity effects in electronic structure calculations with periodic boundary conditions

✍ Murray S. Daw 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 325 KB

Use of Periodic Boundary Conditions To C

Use of Periodic Boundary Conditions To Calculate Accurate β-Sheet Frequencies Using Density Functional Theory

✍ Franzen, Stefan 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 112 KB

Finite-size effects and Coulomb interact

Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions

✍ Fraser, Louisa M.; Foulkes, W. M. C.; Rajagopal, G.; Needs, R. J.; Kenny, S. D.; 📂 Article 📅 1996 🏛 The American Physical Society 🌐 English ⚖ 328 KB