Concepedia

ABINIT: First-principles approach to material and nanosystem properties

Xavier Gonze, Bernard Amadon, P.-M. Anglade, J.-M. Beuken, François Bottin, P Boulanger, Fabien Bruneval, Damien Caliste, Razvan Caracas, Michel Côté,

Computer Physics Communications · 2009 · 2.7K citations · 136 references

Concepts

Natural SciencesMaterials SciencePhysicsMaterials PhysicsNanomaterialsNanotechnologyAb Initio MethodsNanomaterial CharacterizationNanostructured MaterialsThermodynamics Of NanomaterialsFirst-principles Electronic StructureFirst-principles ModelingNanoscale Materials CharacterizationNanostructure CharacterizationNanostructures

References

136

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

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +16