材料模型密度泛函计算研究进展

IF 10.6 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
R. Maurer, C. Freysoldt, A. Reilly, J. Brandenburg, O. Hofmann, T. Björkman, S. Lebègue, A. Tkatchenko
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引用次数: 80

摘要

在过去的二十年中,密度泛函(DF)理论已经从简单固态材料的小众应用发展成为研究物理、化学、生物和材料科学中各种系统类中广泛现象的主要方法。在这里,我们回顾了材料建模中DF计算的最新进展,从材料建模的角度对现代基于DF的方法进行了分类。虽然取得了很大的进展,但在达成一套普遍适用的基于df的材料建模方法的共识的道路上仍然存在许多挑战。因此,我们将重点关注硬固体、分子和生物物质、低维材料和有机-无机杂化材料建模中DF计算的最新成功和仍然存在的挑战。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Advances in Density-Functional Calculations for Materials Modeling
During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern DF-based methods when viewed from the materials modeling perspective. While progress has been very substantial, many challenges remain on the way to achieving consensus on a set of universally applicable DF-based methods for materials modeling. Hence, we focus on recent successes and remaining challenges in DF calculations for modeling hard solids, molecular and biological matter, low-dimensional materials, and hybrid organic-inorganic materials.
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来源期刊
Annual Review of Materials Research
Annual Review of Materials Research 工程技术-材料科学:综合
CiteScore
17.70
自引率
1.00%
发文量
21
期刊介绍: The Annual Review of Materials Research, published since 1971, is a journal that covers significant developments in the field of materials research. It includes original methodologies, materials phenomena, material systems, and special keynote topics. The current volume of the journal has been converted from gated to open access through Annual Reviews' Subscribe to Open program, with all articles published under a CC BY license. The journal defines its scope as encompassing significant developments in materials science, including methodologies for studying materials and materials phenomena. It is indexed and abstracted in various databases, such as Scopus, Science Citation Index Expanded, Civil Engineering Abstracts, INSPEC, and Academic Search, among others.
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