Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Keywords

Ab initio, Hamiltonian (control theory), Basis set, Plane wave, Statistical physics

References

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• Investigations on the structure and properties of novel mixed-metal borohydridesPascal Schouwink — 2014
• Towards an accurate theoretical description of surface processesJiří Klimeš — 2011
• Origins of nonstoichiometry and vacancy ordering in Sc1-x squarexS.Patrick Tierney — 2001
• First-principles studies on the reactions of O2 with silicon clusters.Raymond Sterling, John Carmody — 2005
• Vibrational lifetimes of molecular adsorbates on metal surfaces.Максим Витальевич Барановский — 2006
• Structure, dynamics, and electronic properties of lithium disilicate melt and glass.Robert Young, A. Reel — 2006
• Pd(0.213)Cd(0.787) and Pd(0.235)Cd(0.765) structures: their long c axis and composite crystals, chemical twinning, and atomic site preferences.Mary J. Allen, Renuka R. Sethi — 2007
• Polyamorphism in a metallic glass.Caridad Oriol Serrés — 2007
• Unstable single-layered colloidal TiS2 nanodisks.Primo Allan Alcantara, Juan José Castro, 輝彰 山口 — 2008
• Interaction of NO molecules with Pd clusters: Ab initio density–functional studyI. Gerlach — 2009
• Hydrogen multicenter bonds and reversible hydrogen storage.К. А. Бурашова, К. О. Васинкина, М. В. Чулакова — 2009
• Substrate-induced magnetism in epitaxial graphene buffer layersMuhammad Faried Ma’ruf — 2009
• Ab initio molecular dynamics study of the hydration of Li(+), Na(+) and K(+) in a montmorillonite model. Influence of isomorphic substitution.Pierre Mignon, Piero Ugliengo, Mariona Sodupe — 2010
• Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterialsВ Л Петров, Л А Плащанский, М С Ершов — 2009
• The interaction of NO(x) on Ni(111) surface investigated with quantum-chemical calculations.泰平 伊藤, 武秀 浅野, 悟 近藤 — 2010
• First principles study of α2-Ti3Al(0 0 0 1) surface and γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interfacesLu Wang, Jiaxiang Shang, Fu-He Wang — 2013
• Interpretation of high-resolution images of the best-bound wetting layers on Pt(111).Ai-Hwa Wu — 2010
• The role of low-coordinate oxygen on Co3O4(110) in catalytic CO oxidation.Carol Cotterill — 2011
• Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubesJosé Javier Aramayona Alonso — 2011
• Catalytic activity of Pd ensembles over Au(111) surface for CO oxidation: a first-principles study.Brandon Deshmukh — 2011

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