DFT 交换：对量子化学和材料科学的主力的观点分享。
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
机构信息
School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK.
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
出版信息
Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a.
Abstract
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.
摘要
本文由 70 位领域内的工作者，包括分子科学家、材料科学家、方法开发者和从业者，非正式地回顾和讨论了密度泛函理论（DFT）的历史、现状和未来。本文的形式是圆桌讨论，参与者以 302 条个人意见的形式，对 DFT 表达和交流看法，这些意见是对预设的 26 个问题清单的回应。本文附有 777 个参考文献，代表了 2022 年 DFT 的广泛快照。
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