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PRACTICAL APPLICATIONS OF FIRST PRINCIPLES AND EMPIRICAL QUANTUM MECHANICS IN MATERIALS MODELLING

机译:第一原理和经验量子力学在材料建模中的实际应用

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After over 50 years of research the breakthrough known as density functional theory has been transformed into a reliable and working 'gold standard' for atomic scale modelling in condensed matter. This includes most of the substances encountered in engineering materials science. Theories that abstract from DFT by coarse graining into schemes for the rapid calculation of interatomic forces have now matured. Here this situation is illustrated using two examples of recent and ongoing work. The intention is for engineers to become aware of what the physicists and theoretical physical metallurgists have been doing and thereby make the judgments necessary to discover how their research and development can benefit from recent advances.
机译:经过50多年的研究后,已知密度函数理论的突破已经转变为可靠而工作的“黄金标准”,用于凝聚物的原子尺度建模。这包括工程材料科学中遇到的大部分物质。现在已经成熟,从DFT摘要从DFT中摘要的理论已经成熟。这里使用最近和正在进行的工作的两个例子来说明这种情况。目的是为工程师意识到物理学家和理论物理冶金主义者一直在做什么,从而使他们的研究和开发如何受益于最近的进展所必需的判断。

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