HARES: an efficient method for first-principles electronic structure calculations of complex systems

U. V. Waghmare; Hanchul Kim; I. J. Park; Normand Modine; P. Maragakis; Efthimios Kaxiras

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HARES: an efficient method for first-principles electronic structure calculations of complex systems

机译：野兔：用于复杂系统的第一原理电子结构计算的有效方法

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We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which we call HARES (for High-performance-Fortran Adaptive grid Real-space Electronic Structure) aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of a HARES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. We illustrate the application of HARES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.

机译：我们讨论了基于密度泛函理论研究无限周期的原子和电子结构的实时电子结构方法的新实现。这种改进的版本，我们呼叫野兔（对于高性能 - Fortran自适应电网实时空间电子结构）旨在使该方法在并行架构上使用高性能Fortran广泛应用和高效。分析了HERES计算的各个部分的缩放，并与基于平面波的方法进行了比较。详细介绍了导致绩效增强的新的发展及其平行实施。我们说明了HARE对元素结晶固体，分子和复合结晶材料的研究的应用，例如蓝色青铜和沸石。

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《Computer physics communications》 |2001年第3期|共20页
作者
U. V. Waghmare; Hanchul Kim; I. J. Park; Normand Modine; P. Maragakis; Efthimios Kaxiras;
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Department of Physics Harvard University Cambridge MA 02138 USA;

Division of Engineering and Applied Sciences Harvard University Cambridge MA 02138 USA;

Division of Engineering and Applied Sciences Harvard University Cambridge MA 02138 USA;

Sandia National Laboratory Albuquerque NM 87185 USA;

Division of Engineering and Applied Sciences Harvard University Cambridge MA 02138 USA;

Department of Physics Harvard University Cambridge MA 02138 USA;

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1. HARES: an efficient method for first-principles electronic structure calculations of complex systems [J] . U. V. Waghmare, Hanchul Kim, I. J. Park, Computer physics communications . 2001,第3期

机译：野兔：用于复杂系统的第一原理电子结构计算的有效方法
2. Investigations of crystal structures and the electronic structure changes of Sr3MgSi2O8-Sr3MgSi2O8-delta systems by first-principles calculation [J] . Zhang Meng, Song Ting, Zhang Xinyang Chemical Physics Letters . 2018,第期

机译：通过第一原理计算对SR3MGSI2O8-SR3MGSI2O8-DERTA系统的晶体结构和电子结构变化的研究
3. Synthesis of multifunctional CuFe2O4-reduced graphene oxide nanocomposite: an efficient magnetically separable catalyst as well as high performance supercapacitor and first-principles calculations of its electronic structures [J] . Chandel Madhurya, Moitra Debabrata, Makkar Priyanka, RSC Advances . 2018,第49期

机译：多官能CuE2O4-氧化石墨烯纳米复合材料的合成：高效的磁离子催化剂以及高性能超级电容器和电子结构的第一原理计算
4. Application of first-principles methods for the calculation of the crystal and electronic structure of oxynitrides [C] . C. M. Fang, R. Metselaar, H. T. Hintzen, Conference exhibition of the European Ceramic Society . 2002

机译：第一原理方法在氧氮化物晶体和电子结构计算中的应用
5. New methodology for computationally efficient electronic structure calculations and database of electronic structure [D] . Keegan, Michael Andrew 1999

机译：用于计算有效的电子结构计算和电子结构数据库的新方法
6. Effects of Doped Elements (Si Cr W and Nb) on the Stability Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation [O] . Yongxin Jian, Zhifu Huang, Yu Wang, 2020

机译：掺杂元素（SiCrW和Nb）对第一原理计算的MoALB相位稳定性力学性能和电子结构的影响
7. HARES: an efficient method for first-principles electronic structure calculations of complex systems [O] . Waghmare, U. V., Kim, Hanchul, Park, I. J., 2000

机译：HaREs：第一原理电子结构的有效方法复杂系统的计算

HARES: an efficient method for first-principles electronic structure calculations of complex systems

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