Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters

Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga +17

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham

Physical Review

Quantum DynamicDynamic EquilibriumEngineeringComputational ChemistryElectronic Structure +14

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme

Journal of Computational Chemistry

Materials ScienceNew Density FunctionalChemical EngineeringLong‐range Dispersion CorrectionEngineering +12

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, +30

Journal of Physics Condensed Matter

EngineeringMaterial SimulationComputational ChemistryElectronic StructureQuantum Computing +17

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, +1

Reviews of Modern Physics

EngineeringElectronic StructurePolar MaterialsQuantum MaterialsDensity-functional Perturbation Theory +15

Black phosphorus field-effect transistors

Likai Li, Yijun Yu, Guo Jun Ye, +6

Nature Nanotechnology

Semiconductor TechnologyApplied PhysicsSemiconductor Device

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

Jingsi Qiao, Xianghua Kong, Zhi-Xin Hu, +2

Nature Communications

Half-metallic graphene nanoribbons

Young‐Woo Son, Marvin L. Cohen, Steven G. Louie

Nature

Materials ScienceGraphene NanomeshesEngineeringNanomaterialsNanotechnology +4

The Raman effect in crystals

R. Loudon

Advances In Physics

Materials ScienceLattice VibrationEngineeringPhysicsCrystal Material +13

<i>Ab initio</i>calculation of phonon dispersions in semiconductors

Paolo Giannozzi, Stefano de Gironcoli, P. Pavone, +1

Physical review. B, Condensed matter

SemiconductorsMaterials ScienceEngineeringPhysicsPhonon Dispersions +13