2 citations · 3 across the 4 of their papers we have counts for
4 papers
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi +1
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typicall…
Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Alec E. Sigurðarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten +2
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized b…
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential Surface
Yorick L. A. Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson
In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with a…
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of th…