Скачать или смотреть IACS Visiting Professor Seminar: Dr. Florian A. Bischoff

The Accurate Computation of Molecular Properties Using Multiresolution Analysis

The formalism of Multiresolution Analysis (MRA) allows the computation of molecular properties at the limit of the complete basis. The real-space nature of MRA requires the reformulation of all working equations in rst quantization. I will present the general method of computing standard quantum chemical properties, e.g. energies, gradients, hessians, excitation energies and give examples for such calculations. Describing electron correlation using methods such as perturbation theory or Coupled-Cluster require special care for the removal of the electronic singularities, whose presence would otherwise make computations on a 6-dimensional grid intractable. Diagrammatic methods which is the common way of deriving Coupled-Cluster equations may be used in MRA with only minor reinterpretations of the diagrams. The precision and the performance of MRA will be discussed, in particular with respect to ground and excited states and nuclear second derivatives for DFT.