全國(guó)功能材料量子設(shè)計(jì)和量子物理研究生培訓(xùn)-文庫(kù)吧
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【正文】 ic and atomic simulations of structural, dynamic, mechanical, electronic, transport and magic properties of nanomaterials and nanodevices Nanoscopic simulations of growth and formation of thin films and nanostructures and selfassembly/ selfanization of quantum wires and quantum dots Analytical theory and continuum model of nanostructures and nanomechanics Computational Hardware (inhouse Beowulf clusters) I/O Router SimpleConstructionCosteffectiveExpandable VISCO Computational Interface (Visual Interactive Scientific puting) VISCO WebBased visualization interface puting Research/Education Applications: Provide a webbased visual and interactive platform for putation Provide a putational server for a broad range of users,(experts or nonexperts) Go science, engineering, and beyond Simulation at Different Length Scales E = E({Ri}) fi = dE/dRi (shortrange) Equation of motion of atoms {Ri} Atomic E = E({Li}) fi = dE/dLi (longrange) Equation of motion of boundaries {Li} Mesoscopic Complexities of Interatomic Potentials Ab Initio (Firstprinciples) Methods: Etot = Eeleele + Eeleion + Eionion Input: atomic species SemiEmpirical (Classical) Methods: Etot = V2(R1R2) + V3(R1,R2,R3)+ … Input: potential parameters Comparison of Atomic Simulation Methods method ab initio empirical mechanics quantum classical electronic effect yes no/approximate accuracy good fair efficiency fair good (system size) (10103) (102 108) Simulation of Materials Properties Energetics : cohesive energy, bonding energy ... Structural Properties : crystal structure, bondin
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