Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters

Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga +17

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins

Physical review. B, Condensed matter

Materials ScienceFirst-principles Norm-conserving PseudopotentialsTransition Metal ChalcogenidesEngineeringPhysics +11

Self-consistent order-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>density-functional calculations for very large systems

Pablo Ordejón, Emilio Artacho, José M. Soler

Physical review. B, Condensed matter

Numerical AnalysisTotal EnergyEngineeringComputational ChemistryEnergy Minimization +15

Solution Properties of Single-Walled Carbon Nanotubes

Jian Chen, M. A. Hamon, Hui Hu, +4

Science

Swnt Band StructureEngineeringSolution PropertiesCarbon NanotechnologyChemistry +14

Density-functional method for very large systems with LCAO basis sets

Daniel Sánchez‐Portal, Pablo Ordej�n, Emilio Artacho, +1

International Journal of Quantum Chemistry

Numerical AnalysisEngineeringTheoretical Inorganic ChemistryLinear ScalingComputational Chemistry +21

<i>Ab initio</i>multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems

Otto F. Sankey, David J. Niklewski

Physical review. B, Condensed matter

EngineeringCovalent SystemsComputational ChemistryChemistryElectronic Structure +18

Raman spectroscopy on isolated single wall carbon nanotubes

M. S. Dresselhaus, G. Dresselhaus, Ado Jório, +2

Carbon

EngineeringCarbon-based MaterialNanomaterialsCarbon NanotechnologySpectroscopy +5

Phonons in carbon nanotubes

M. S. Dresselhaus, P. C. Eklund

Advances In Physics

Materials ScienceNanosheetEngineeringCarbon-based MaterialPhysics +11

Linear-Scaling ab-initio Calculations for Large and Complex Systems

Emilio Artacho, Daniel Sánchez‐Portal, Pablo Ordej�n, +2

physica status solidi (b)

Numerical AnalysisEngineeringMultiscale MaterialComplex SystemsComputational Chemistry +17

Optical Transition Energies for Carbon Nanotubes from Resonant Raman Spectroscopy: Environment and Temperature Effects

Cristiano Fantini, Ado Jório, M. Souza, +3

Physical Review Letters