With the progress in density functional theory ( DFT) and its numerical methods, DFT based first-principles calculation has been widely used in quantum chemistry, biochemistry and material science.

  • 随着相关理论和计算方法的飞速发展,基于第一性原理的密度泛函理论被广泛的应用在量子化学、生物化学以及材料科学等领域。

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