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Linearized augmented-plane-wave method

The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to the simulation of a wide range of properties of periodic materials. It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential…

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Solving the Kohn-Sham equations

Kinetic energyBasis functionReciprocal lattice vectorBloch vectorAtom nucleus
10 related topics

Postprocessing and extracting results

Hellmann-Feynman forceStress tensorPhononsDensity of statesHubbard U
10 related topics

Introduction

ObservableInteracting many-electron systemGround-stateCharge densityWalter Kohn
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Representation of the charge density and the potential

Fermi levelPoisson equationBoundary value problem
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Overview

Introduction

Solving the Kohn-Sham equations

Representation of the charge density and the potential

Postprocessing and extracting results

Variants and extensions of the LAPW method

Software implementations

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Linearized augmented-plane-wave method

Nodes55
Edges54
Triples2
Avg. degree1.96
Density0.036364
Components1

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lapw displaystyle basis kohn-sham mt dft potential method density energy functions alpha sphere approximation states radial representation orbitals set charge

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SubjectPredicateObjectConfidenceSrc
surfacesinstance ofThis enables efficient calculations for lower-dimensional systems0.80text
thin filmsinstance ofThis enables efficient calculations for lower-dimensional systems0.80text

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