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The divergence of a vector is a measure of how much the vector spreads out (diverges) from a point. For example, an electric field vector diverges from the positive charge and converges at the negative charge. The divergence of an electric field is derived using Gauss's law and is equal to the charge density divided by the permittivity of space. Mathematically, it is expressed as
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An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
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研究人员通过结合自旋电流,在电子结构计算中增强了强制约束和适当规范 (SCAN) 近似值. 这种新的JSCAN函数提高了分子和材料密度函数理论的准确性.

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科学领域:

  • 计算物理和化学 计算物理和化学
  • 电子结构理论 电子结构理论
  • 量子力学就是量子力学.

背景情况:

  • 密度函数理论 (DFT) 对于在电子结构计算中平衡精度和计算成本至关重要.
  • 交换关联能量函数是DFT的核心,其近似值以确切条件为指导.
  • 强制约束和适当规范 (SCAN) 接近是成功的现代例子.

研究的目的:

  • 使用第一原则将明确的旋转电流依赖性纳入SCAN函数.
  • 开发电子定位函数的自旋电流依赖概括.
  • 在电子结构计算中实现和测试这些新功能.

主要方法:

  • 在旋转电流密度函数理论中利用交换相关函数的SU(2) 标量不变性.
  • 根据第一原则推导出新的函数 (JSCAN和JELF).
  • 在 crystal23 程序的开发者版本中实现扩展功能.

主要成果:

  • 成功衍生并实现了JSCAN,这是一个具有明确旋转电流依赖性的SCAN函数.
  • 开发了JELF,这是电子定位函数的自旋电流依赖的泛化.
  • 通过对分子和材料的应用,证实了扩展函数的实际相关性.

结论:

  • 尺度不变性SU(2) 提供了一个第一原则路线,将旋流纳入DFT函数中.
  • 新的JSCAN和JELF功能为具有自旋电流的系统提供了更高的精度.
  • 这些扩展代表了材料科学电子结构计算的重大进步.