Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters

Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack

Physical review. B, Solid state

Numerical AnalysisSpectral TheoryWave VectorBrillouin ZoneEngineering +17

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang

Physical review. B, Condensed matter

Correlation EnergyEngineeringMany-body Quantum PhysicComputational ChemistryMathematical Statistical Physic +17

The electronic properties of graphene

A. H. Castro Neto, F. Guinea, N. M. R. Peres, +2

Reviews of Modern Physics

Materials ScienceGraphene NanomeshesGraphene StacksEngineeringGraphene Quantum Dot +11

Understanding Molecular Simulation

Daan Frenkel, Berend Smit, Jan Tobochnik, +2

Computers in Physics

EngineeringMolecular BiologyComputational ChemistryMolecular SimulationMolecular Dynamics +1

Simplified LCAO Method for the Periodic Potential Problem

J. C. Slater, G. F. Koster

Physical Review

Numerical AnalysisEngineeringTight BindingComputational ChemistryComputational Mechanics +19

<i>Understanding Molecular Simulation: From Algorithms to Applications</i>

Daan Frenkel, Berend Smit, Mark A. Ratner

Physics Today

Computer SimulatorsEngineeringPhysicsNatural SciencesMaterial Simulation +9

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Marcus Elstner, D. Porezag, G. Jungnickel, +5

Physical review. B, Condensed matter

EngineeringMaterial SimulationComputational ChemistryChemistryElectronic Structure +20

A technique for relativistic spin-polarised calculations

D. D. Koelling, B. N. Harmon

Journal of Physics C Solid State Physics

Higher Order TermsEngineeringMagnetic ResonanceChemistrySpin Dynamic +15

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

D. Porezag, Thomas Frauenheim, Th. Köhler, +2

Physical review. B, Condensed matter

Molecular SolidEngineeringPhysicsNatural SciencesApplied Physics +13