6533b821fe1ef96bd127b9a1
RESEARCH PRODUCT
Inverse simulated annealing for the determination of amorphous structures
Jan H. LosThomas D. Kühnesubject
Chemical Physics (physics.chem-ph)Condensed Matter - Materials ScienceMaterials scienceStatistical Mechanics (cond-mat.stat-mech)Structure (category theory)Experimental dataInverseMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesElectronic structureDisordered Systems and Neural Networks (cond-mat.dis-nn)Computational Physics (physics.comp-ph)Condensed Matter - Disordered Systems and Neural NetworksCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic MaterialsAmorphous solidAmorphous carbonPhysics - Chemical PhysicsSimulated annealingDensity functional theoryPhysics - Computational PhysicsCondensed Matter - Statistical Mechanicsdescription
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. The new technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-02-20 |