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First-principles modeling of the interactions of iron impurities with graphene and graphite
First-principles modeling of the interactions graphene graphite
2010/11/19
Results of first principles modelling of interactions graphene and graphite with iron
impurities predict the colossal difference between these two carbon allotropes. Insertion
of the iron atoms betw...
Ab initio modeling of Bose-Einstein condensation in Pb2V3O9
initio modeling Bose-Einstein condensation in Pb2V3O9
2010/11/24
We apply density functional theory band structure calculations and quantum Monte Carlo sim-
ulations to investigate the Bose-Einstein condensation in the spin- 12 quantum magnet Pb2V3O9.
In contrast...
We study two different types of simplified models for Kelvin wave turbulence on quantized vortex lines in superfluids near zero temperature. Our first model is obtained from a truncated expansion of t...
期刊信息
篇名
Self-consistent constitutive modeling of the creep danage be havior of nickelbase direction -ally solidified superalloys with different crystallographic onentattons
语种
英文
撰写或编译
作者
Z.F.Yue ,Z.Z...
First Principles Modeling of Nanostructures
First principles pseudopotentials density functional theory real-space methods nanostructures semiconductor clusters Si quantum dots dielectric screening
2010/4/12
Among the various theoretical tools for investigating microscopic material properties, ab initio (first principles) methods based on density functional theory and pseudopotentials have had a very good...