Density functional theory across chemistry, physics and biology

Tanja van Mourik; Michael Bühl; Marie-Pierre Gaigeot

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Density functional theory across chemistry, physics and biology

机译：化学，物理和生物学领域的密度泛函理论

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

机译：在过去的几十年中，密度泛函理论（DFT）从计算量子化学领域的后起之秀发展成为其主要参与者之一。本主题刊物是Hohenberg-Kohn定理发表后的半个世纪，该定律奠定了现代DFT的基础，它回顾了当今DFT研究的进展和挑战。本主题不是尝试全面，而是尝试介绍DFT的某些特定方面。

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《Philosophical transactions of the Royal Society. Mathematical, physical, and engineering sciences》 |2014年第2011期|共5页
作者
Tanja van Mourik; Michael Bühl; Marie-Pierre Gaigeot;
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正文语种 eng
中图分类数学;物理学;一般工业技术;
关键词
density functional theory; excited states; solid state; liquid state; NMR; EPR;

机译：密度泛函理论;激发态;固态;液相;NMR;EPR;

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1. Density functional theory across chemistry, physics and biology [J] . Tanja van Mourik, Michael Bühl, Marie-Pierre Gaigeot Philosophical transactions of the Royal Society. Mathematical, physical, and engineering sciences . 2014,第2011期

机译：化学，物理和生物学领域的密度泛函理论
2. A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology [J] . Frauenheim T., Elstner M., Hajnal Z., Physica status solidi, B. Basic research . 2000,第1期

机译：基于自洽电荷密度函数的紧密结合方法，用于物理，化学和生物学中的预测材料模拟
3. Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry [J] . Paola Gori-Giorgi, Michael Seidl Physical chemistry chemical physics: PCCP . 2010,第43期

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4. LIGHT MONOPOLES THEORY: AN OVERVIEW OF THEIR EFFECTS IN PHYSICS, CHEMISTRY, BIOLOGY, AND NUCLEAR SCIENCE (WEAK INTERACTIONS) [C] . GEORGES LOCHAK International Conference on Cold Fusion . 2006

机译：轻垄断理论：它们在物理，化学，生物学和核科学中的影响概述（弱互动）
5. Density Functional Theory: Toward Better Understanding of Complex Systems in Chemistry and Physics. [D] . Luo, Sijie. 2014

机译：密度泛函理论：旨在更好地理解化学和物理中的复杂系统。
6. Density functional theory across chemistry physics and biology [O] . Tanja van Mourik, Michael Bühl, Marie-Pierre Gaigeot -1

机译：化学物理和生物学领域的密度泛函理论
7. Density functional theory across chemistry, physics and biology [O] . Tanja van Mourik, Michael Bühl, Marie-Pierre Gaigeot 2014

机译：化学，物理和生物学的密度功能理论

Density functional theory across chemistry, physics and biology

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