ﻻ يوجد ملخص باللغة العربية
A novel algorithm was recently presented to utilize emerging time dependent probability density data to extract molecular potential energy surfaces. This paper builds on the previous work and seeks to enhance the capabilities of the extraction algorithm: An improved method of removing the generally ill-posed nature of the inverse problem is introduced via an extended Tikhonov regularization and methods for choosing the optimal regularization parameters are discussed. Several ways to incorporate multiple data sets are investigated, including the means to optimally combine data from many experiments exploring different portions of the potential. Results are presented on the stability of the inversion procedure, including the optimal combination scheme, under the influence of data noise. The method is applied to the simulated inversion of a double well system.
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They can achiev
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on pol
Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single electronic state regardless of sys
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods discussed
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbi