第一性原理计算 First-principles Calculations ; First Principle Method ; the First-principles calculation ; first-principle computation
第一性原理计算方法已被广泛应用于材料科学的各个领域。
The first-principles calculations were widely used in many different fields of materials science.
本文从第一性原理出发，计算了充磁线圈产生的磁场，脉冲充磁的超导圆盘中的感应电流密度和俘获场分布。
The distribution of the induced current density and the profile of the trapped magnetic field in a superconducting disk magnetized by magnetic pulses are calculated from first principles.
紧接着叙述了凝聚态物理学中最成功、最重要的理论之一——固体能带理论，以及在这一理论框架下的第一性原理的材料计算方法。
Following, we described solid energy band theory which is one of the most successful and important theory in condensed physics, and materials computation methods with first-principle.
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