Department of Mathematical Physics, Institute of Physics, Lund University, Sölvegatan 14A, Lund S-22362, Sweden.
J Chem Phys. 2010 Jan 28;132(4):044101. doi: 10.1063/1.3290947.
In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose 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.
在这项工作中，我们研究了一种新的关联能泛函，该泛函是通过时间相关密度泛函理论中的精确交换（EXX）近似得到的。我们已经为许多不同的原子计算了关联能，结果与更复杂的方法非常吻合。通过用其静态值来近似 EXX 核，这一过程极大地简化了计算，从而使这些结果几乎没有失去准确性。通过对密度进行函数导数来获得的关联势，对于所有研究的原子都非常准确。我们已经使用这个势来计算电离势、静态极化率和范德华系数，结果与实验非常吻合。
