Bischoff Florian A
Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany.
J Chem Phys. 2014 Nov 14;141(18):184105. doi: 10.1063/1.4901021.
We present a method to remove the singular nuclear potential in a molecule and replace it with a regularized potential that is more amenable to be represented numerically. The singular nuclear potential is canceled by the similarity-transformed kinetic energy operator giving rise to an effective nuclear potential that contains derivative operators acting on the wave function. The method is fully equivalent to the non-similarity-transformed version. We give numerical examples within the framework of multi-resolution analysis for medium-sized molecules.
我们提出了一种方法，用于消除分子中的奇异核势，并将其替换为更易于数值表示的正则化势。奇异核势通过相似变换的动能算符消除，从而产生一个有效核势，该势包含作用于波函数的导数算符。该方法与非相似变换版本完全等效。我们在多分辨率分析框架内给出了中型分子的数值示例。
