Vilhjálmur Ásgeirsson

TL;DR: In this paper, the Hessian matrix at the initial and final state minima can be used as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence.

TL;DR: The number of evaluations of the Hessian matrix at the initial and final state minima can be carried out beforehand and used as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence.

TL;DR: In this paper, the climbing image nudged elastic band method (CI-NEB) is used to identify reaction coordinates and to find saddle points representing transition states of reactions, which can make efficient use of parallel computing as the calculations of the discretization points, the so-called images can be carried out simultaneously.

TL;DR: Grimme et al. as mentioned in this paper introduced a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program allowing efficient simulations for molecules composed of elements with atomic numbers up to Z = 86.

TL;DR: A significant improvement to the Gaussian process regression approach is obtained by basing the difference measure between two atomic configurations in the covariance function on the inverted inter-atomic distances and by adding a new early stopping criterion for the path relaxation phase.