非关联电子的绝热连接
Adiabatic Connection for Strictly-Correlated Electrons
摘要：
现代密度泛函理论（DFT）计算采用Kohn-Sham（KS）系统的非相互作用的电子作为参考，所有的复杂性埋在交换相关能（Exc）。绝热连接公式给出了一个精确的表达式Exc.我们考虑DFT计算，而不是采用严格相关的电子的参考。我们定义了一个“去相关能量”，将这个参考与真实系统联系起来，并推导出相应的绝热连接公式。我们说明这个理论在三种情况下，即均匀的电子气，胡克的原子，和拉伸的氢分子。严格关联电子的绝热联系为理解密度泛函理论和构造近似泛函提供了另一种视角。
英文摘要：
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives an exact expression for Exc. We consider DFT 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 corresponding adiabatic connection formula. We illustrate this theory in three situations, namely the uniform electron gas, Hooke's atom, and the stretched hydrogen molecule. The adiabatic connection for strictly-correlated electrons provides an alternative perspective for understanding density functional theory and constructing approximate functionals.
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