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 +7

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson

Computational Materials Science

Numerical AnalysisElectrical EngineeringEngineeringBader DecompositionCharge Density +4

First-principles computation of material properties: the ABINIT software project

Xavier Gonze, J.-M. Beuken, Razvan Caracas, +13

Computational Materials Science

Materials ScienceMaterials EngineeringEngineeringMaterial SystemMaterial Simulation +3

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

Anton Kokalj

Computational Materials Science

Computer GraphicsComplex MatterEngineeringPhysicsHigh-energy-density Matter +11

Pseudopotentials periodic table: From H to Pu

Andrea Dal Corso

Computational Materials Science

EngineeringPhysicsNatural SciencesCondensed Matter PhysicsPseudopotentials Periodic Table +3

MOLCAS: a program package for computational chemistry

Gunnar Karlström, Roland Lindh, Per‐Åke Malmqvist, +8

Computational Materials Science

EngineeringMathematical ChemistryMolecular ComputingComputational ChemistryChemistry +2

High-throughput electronic band structure calculations: Challenges and tools

Wahyu Setyawan, Stefano Curtarolo

Computational Materials Science

Electronic StructureApplied PhysicsEngineeringAb-initio Method

Pseudopotentials for high-throughput DFT calculations

Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, +1

Computational Materials Science

EngineeringPhysicsNatural SciencesApplied PhysicsCondensed Matter Physics +6

AFLOW: An automatic framework for high-throughput materials discovery

Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart, +11

Computational Materials Science

Materials ScienceDiscovery TechniqueEngineeringInformation RetrievalData Science +5

Systematic analysis of local atomic structure combined with 3D computer graphics

Daniel Faken, Hannes Jónsson

Computational Materials Science

Geometric ModelingComputer GraphicsCrystal StructureEngineeringPhysics +10