Computational Materials Science · 2023 · 20 citations · 62 references
Natural SciencesMaterials EngineeringMaterials ScienceMaterials ChemistryNanomaterialsSurface ScienceComposite MaterialsMetal Oxide NanomaterialsMetal OxidesMetal-semiconductor ContactsNanocompositesThin Film AdhesionAdhesion StrengthAdhesion To SubstrateBonding MechanismsComposite InterfacesInterface CharacterizationInterfacial AdhesionInterfacial Adhesion In CompositesOxide Film Adhesion
62
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Norm-Conserving Pseudopotentials
D. R. Hamann, M. Schlüter, Chun-Yueh Chiang · Physical Review Letters · 1979 · 4.4K citations
Natural Sciences, Chemistry, Physics +13
Ab initio molecular dynamics for liquid metals
Georg Kresse · Journal of Non-Crystalline Solids · 1995 · 2.1K citations