Electronic Structure Publications

Publications in Electronic Structure

Explore the most influential research papers and scholarly works that have shaped Electronic Structure. Use the concept filter below to focus on a specific sub-area of research.

Electronic Structure

66.9K

Publications

5.9M

Citations

Showing yearly statistics from 2000-2026.

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	Year	Citations
Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, Matthias Ernzerhof Physical Review Letters Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga	1996	203.9K
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Chengteh Lee, Weitao Yang, Robert G. Parr Physical review. B, Condensed matter Electron DensityGradient ExpansionsEngineeringPhysicsTheoretical Inorganic Chemistry	1988	98.6K
Projector augmented-wave method Peter E. Blöchl Physical review. B, Condensed matter EngineeringOptic DesignAugmentation ProcedureComputational ChemistryChemistry	1994	87.4K
From ultrasoft pseudopotentials to the projector augmented-wave method Georg Kresse, Daniel P. Joubert Physical review. B, Condensed matter Optical MaterialsEngineeringAcoustic MetamaterialComputational ChemistryUltrasoft Pseudopotentials	1999	80.7K
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Georg Kresse, J. Furthmüller Computational Materials Science SemiconductorsEngineeringPhysicsNatural SciencesApplied Physics	1996	72.1K
Special points for Brillouin-zone integrations Hendrik J. Monkhorst, J.D. Pack Physical review. B, Solid state Numerical AnalysisSpectral TheoryWave VectorBrillouin ZoneEngineering	1976	68.3K
Self-Consistent Equations Including Exchange and Correlation Effects W. Kohn, L. J. Sham Physical Review Quantum DynamicDynamic EquilibriumEngineeringComputational ChemistryElectronic Structure	1965	61.8K
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Stefan Grimme, Jens Antony, Stephan Ehrlich, The Journal of Chemical Physics EngineeringPhysicsNatural SciencesDispersion EnergySpectra-structure Correlation	2010	53.8K
Density-functional exchange-energy approximation with correct asymptotic behavior Axel D. Becke Physical review. A, General physics Localized Excited StateEngineeringExchange EnergiesComputational ChemistryChemistry	1988	52.9K
<i>Ab initio</i>molecular dynamics for liquid metals Georg Kresse, J. Häfner Physical review. B, Condensed matter Quantum LiquidLiquid MetalsEngineeringPhysicsNatural Sciences	1993	43.6K
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Thom H. Dunning The Journal of Chemical Physics Primitive Basis SetsEngineeringMany-body Quantum PhysicGaussian Basis SetsComputational Chemistry	1989	31.2K
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems Tom Darden, Darrin M. York, Lee G. Pedersen The Journal of Chemical Physics Numerical AnalysisEngineeringElectrostatic EnergiesParticle MethodComputational Chemistry	1993	29.8K

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