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Updated: Jun 21, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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基准测试周期密度函数理论计算用于自旋交叉系统中的自旋状态能量

Silvia Gómez-Coca1, Eliseo Ruiz1

  • 1Departament de Química Inorgànica i Orgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Barcelona 08028, Spain.

Inorganic chemistry
|July 8, 2024
PubMed
概括

计算材料中的自旋能量是具有挑战性的. 本研究提出了一种高效的密度函数理论方法,使用周期边界条件来准确计算扩展系统中的自旋交叉能量差异.

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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Free Energy Changes for Nonstandard States

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