含时精确交换理论的关联能泛函和势
Correlation energy functional and potential from time-dependent exact-exchange theory
摘要：
在含时密度泛函理论中，我们研究了一种新的关联能泛函。关联能已计算出一些不同的原子显示出良好的协议，从更复杂的方法的结果。通过用静态值近似EXX核，这些结果几乎没有精度，这一过程极大地简化了计算。通过对密度取函数导数得到的关联势对所有研究的原子都是非常精确的。用该势计算了电离势、静电极化率和范德华系数，结果与实验结果吻合较好。
英文摘要：
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results loose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities and van der Waals coefficients with results in close agreement with experiment.
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