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Development of the dynamical cluster approximation far the strongly correlated lattice model on the parallel computers

并行计算机上强相关晶格模型动态簇逼近的发展

基本信息

批准号：
14540322
负责人：
SHIMIZU Yukihiro
金额：
$ 1.98万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2002
资助国家：
日本
起止时间：
2002 至 2004
项目状态：
已结题

项目摘要

1.Development of a parallel computer system and the computer programsWe develop a PC cluster system with 16 CPUs, which are connected by the gigabit ethernet each other, for parallel computation by the MPI programs. We develop the computer programs of the quantum Monte Carlo method to solve the cluster impurity Anderson model. We continue the development of the programs suited for lager parallel computer systems.2.Study of local correlation in the binary ferromagnetic alloyThe effect of the fluctuation of local correlation in the phase diagram of binary ferromagnetic alloy is investigated by using the coherent potential approximation and the dynamical mean field theory. The Curie temperature varies smoothly as the function of the concentration. This behavior is different from the phase diagram that is calculated by the Hartree-Fock approximation.3.Study of electronic state of the filled skutteruditesWe analyze the resonant photoemission spectrum of f-electron in filled Pr skutterudites. We find the resonance peak at the Fermi level with satellite structures from the excited states of multiplet in Pr ion. We also examine the ground state of an impurity Anderson model, which has a singlet as the lowest state and multiplets as excited states of an f2 configuration subject to a cubic CEF.4.Study of LMTO band calculation and the dynamical mean field theoryIn order to combine the dynamical mean filed theory and the electronic structre we develop the programs of LMTO band calculations.

1.并行计算机系统和并行计算程序的开发我们开发了一个由16个CPU组成的PC机群系统，这些CPU通过千兆以太网相互连接，通过MPI程序进行并行计算。我们编制了用量子蒙特卡罗方法求解团簇杂质安德森模型的计算机程序。二、二元铁磁合金中局域关联的研究利用相干势近似和动力学平均场理论研究了二元铁磁合金相图中局域关联涨落的影响。居里温度作为浓度的函数平滑地变化。这种行为与Hartree-Fock近似计算的相图不同。3.填充方钴矿的电子态研究我们分析了填充Pr方钴矿中f电子的共振光电子能谱。从Pr离子的多重态激发态中发现了费米能级上具有卫星结构的共振峰。我们还研究了一个杂质安德森模型的基态，它的最低态是一个单重态，激发态是一个受立方CEF约束的f2组态。4. LMTO能带计算和动力学平均场理论的研究为了将动力学平均场理论和电子结构联合收割机结合起来，我们开发了LMTO能带计算程序。