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METHODOLOGY AND ITS COMPUTATIONAL IMPLEMENTATION FOR QUANTITATIVE FIRST-PRINCIPLES QUANTUM-MECHANICAL PREDICTIONS OF THE STRUCTURES AND PROPERTIES OF MATTER
METHODOLOGY AND ITS COMPUTATIONAL IMPLEMENTATION FOR QUANTITATIVE FIRST-PRINCIPLES QUANTUM-MECHANICAL PREDICTIONS OF THE STRUCTURES AND PROPERTIES OF MATTER
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机译:物的结构和性质的定量第一性原理量子力学预测的方法学及其计算实现
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摘要
Exact application of the well-known laws of non-relativistic quantum mechanics to the structures and properties of matter leads to equations that are generally too complicated to be soluble. Provided herein are practical methods to overcome these complications in making quantitatively accurate first-principles quantum-mechanical predictions of the structures and properties of forms of matter which are important in a broad range of scientific and technological disciplines.
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