Foerster D
CPMOH, Université de Bordeaux 1, 351 cours de la Libération, 33405 Talence Cedex, France.
J Chem Phys. 2008 Jan 21;128(3):034108. doi: 10.1063/1.2821021.
We propose a direct method for reducing the dimension of the space of orbital products that occur, for example, in the calculation of time dependent density functional theory linear response and in Hedin's GW approximation to the electron propagator. We do this by defining, within the linear space of orbital products, a subspace of dominant directions that are associated with a certain eigenvalue problem. These directions span the entire linear space of products with an error that decreases approximately exponentially with their number. Our procedure works best for atomic orbitals of finite range and it avoids the use of extra sets of auxiliary fit functions.
我们提出了一种直接方法，用于降低例如在含时密度泛函理论线性响应计算以及电子传播子的赫定GW近似中出现的轨道积空间的维度。我们通过在轨道积的线性空间内定义一个与某个特征值问题相关联的主导方向子空间来实现这一点。这些方向以随着其数量大致呈指数下降的误差跨度整个积的线性空间。我们的方法对于有限范围的原子轨道效果最佳，并且避免了使用额外的辅助拟合函数集。
