Total-energy calculations with the full-potential KKR method

Zeller R.; Hoshino T.; Zabloudil J.; Weinberger P.; Dederichs PH.; Asato M.

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Total-energy calculations with the full-potential KKR method

机译：用全势KKR方法计算总能量

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We present total-energy calculations for Al, Ni, Fe and Cu based on the full-potential (FP) Korringa-Kohn-Rostoker (KKR) Green-function (GF) method. We show that calculated lattice constants and bulk moduli are in excellent agreement with the Values obtained by other FP methods. We focus on the difference between the local-spin-density and generalized-gradient approximations (LSDA and GGA) and show that GGA values for lattice constants and bulk moduli agree very well with experiment. We also discuss some technical details concerning the numerical accuracy of the FP-KKR-GF method. [References: 16]

机译：我们基于全电位（FP）Korringa-Kohn-Rostoker（KKR）格林函数（GF）方法介绍了Al，Ni，Fe和Cu的总能量计算。我们表明，计算出的晶格常数和体积模量与通过其他FP方法获得的值非常一致。我们关注局部自旋密度和广义梯度近似（LSDA和GGA）之间的差异，并表明晶格常数和体模的GGA值与实验非常吻合。我们还将讨论有关FP-KKR-GF方法的数值精度的一些技术细节。 [参考：16]

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《Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties》 |1998年第6期|共6页
作者
Zeller R.; Hoshino T.; Zabloudil J.; Weinberger P.; Dederichs PH.; Asato M.;
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正文语种 eng
中图分类物理学;
关键词
Gradient; Electron; Equation; Systems; Shape; Iron;

机译：梯度;电子;方程;系统;形状;铁;

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专利

1. Total-energy calculations with the full-potential KKR method [J] . Zeller R., Hoshino T., Zabloudil J., Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties . 1998,第5a6期

机译：用全势KKR方法计算总能量
2. Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H similar to Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution [J] . Asato Mitsuhiro, Liu Chang, Fujima Nobuhisa, Materials transactions . 2020,第1期

机译：用于富含Al的Al-Rich Alx中的相互作用能量的全潜力KKR计算（类似于SN的X = H），I. FERMI-DIRAC分布引起的基本特征和热电子贡献
3. Accuracy of Real Space Cluster Expansion for Total Energies of Pd-rich PdX (X=Rh, Ru) Alloys, based on Full-Potential KKR Calculations for Perfect and Impurity Systems [J] . Mitsuhiro Asato, Chang Liu, Nobuhisa Fujima, MATEC Web of Conferences . 2019,第12期

机译：基于完善和杂质系统的全势KKR计算，富PdX（X = Rh，Ru）合金的总能量的实空间簇扩展精度
4. Full-Potential KKR Calculations for Lattice Distortion around Impurities in Al-based Dilute Alloys, Based on the Generalized-Gradient Approximation [C] . C. Liu, M. Asato, N. Fujima, International Conference on Magnetism . 2016

机译：基于广义梯度近似的Al基稀合金杂质周围的晶格扭曲的全势KKR计算
5. VIBRATIONAL FREQUENCIES AND STRUCTURAL PROPERTIES OF TRANSITION METALS VIA TOTAL-ENERGY CALCULATIONS. [D] . FU, CHONG-LONG. 1983

机译：过渡金属的振动频率和结构特性的全能计算。
6. Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory [O] . Peiyu Cao, Jun Fang, Xingyu Gao, 2020

机译：基于多散射理论的全电位DFT方法的准确性和可扩展性研究
7. Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H～Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution [O] . Mitsuhiro Asato, Chang Liu, Nobuhisa Fujima, 2020

机译：富含ALX（X = H〜Sn）合金中的相互作用能量的全潜能KKR计算：I. FERMI-DIRAC分布引起的基本特征和热电子贡献
8. Symmetry Breaking in the Molecular-Dynamics Method for ab-initio Total-Energy Calculations [R] . Payne, M. C., Needels, M., Joannopoulos, J. D. 1988

机译：用于从头算总能量计算的分子动力学方法中的对称破缺

Total-energy calculations with the full-potential KKR method

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