Random-phase approximation and its applications in computational chemistry and materials science

IF 3.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Science Pub Date : 2012-06-08 DOI:10.1007/s10853-012-6570-4

Xinguo Ren, Patrick Rinke, Christian Joas, Matthias Scheffler

引用次数: 421

Abstract

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.

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随机相近似及其在计算化学和材料科学中的应用

综述了随机相位近似(RPA)作为计算电子相关能的一种方法。本文在简要介绍了RPA的基本概念和历史发展之后，着重介绍了RPA的理论构成及其在实际系统中的应用。通过几个实例应用，我们讨论了RPA在计算化学和材料科学中的意义。本文还讨论了RPA的计算成本，这对其在未来的广泛应用至关重要。此外，还将讨论目前超越RPA的校正方案和进一步发展的方向。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Materials Science 工程技术-材料科学：综合

CiteScore

7.90

自引率

4.40%

发文量

1297

审稿时长

2.4 months

期刊介绍： The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.