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首页> 外文期刊>The Journal of Chemical Physics >Adiabatic connection for strictly correlated electrons
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Adiabatic connection for strictly correlated electrons

机译:严格相关电子的绝热连接

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Modern density functional theory (DFT) calculations employ the Kohn–Sham system ofnoninteracting electrons as a reference, with all complications buried in the exchange-correlationenergy (E_XC). The adiabatic connection formula gives an exact expression forE-XC.We considerDFT calculations that instead employ a reference of strictly correlated electrons. We define a"decorrelation energy" that relates this reference to the real system, and derive the correspondingadiabatic connection formula. We illustrate this theory in three situations, namely, the uniformelectron gas, Hooke's atom, and the stretched hydrogen molecule. The adiabatic connection forstrictly correlated electrons provides an alternative perspective for understanding DFT andconstructing approximate functionals.
机译:现代密度泛函理论(DFT)的计算采用了非相互作用电子的Kohn-Sham系统作为参考,所有复杂性都掩盖在交换相关能(E_XC)中。绝热连接公式给出了E-XC的精确表达式。我们考虑使用DFT计算,而是使用严格相关的电子作为参考。我们定义了一个“去相关能量”,将这个参考与实际系统联系起来,并推导了相应的绝热连接公式。我们在三种情况下说明该理论,即均匀电子气,胡克原子和拉伸氢分子。严格相关电子的绝热连接为理解DFT和构造近似功能提供了另一种视角。

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