275 citations · 340 across the 15 of their papers we have counts for
15 papers
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Lorenzo Restaino, Diego Llorena Prieto, Jukka John +4
Previous benchmarks of orbital-optimized density functional calculations of transition intensities in molecules have primarily been restricted to the lowest electronic excitation.…
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Lorenzo Restaino, Jukka John, Diego Llorena Prieto +4
Rydberg excited states are challenging to describe due to their highly diffuse character. Orbital-optimized density functional calculations typically provide more accurate values o…
Natural-Orbital-Based Neural Network Configuration Interaction
Louis Thirion, Yorick L. A. Schmerwitz, Max Kroesbergen +5
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion.…
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Freeze-and-release direct optimization method for variational calculations of excited electronic states
Yorick L. A. Schmerwitz, Elli Selenius, Gianluca Levi
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically…
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi +4
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective…
Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
Ivan Tambovtsev, Yorick L. A. Schmerwitz, Gianluca Levi +4
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the tra…
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 versus time-dependent density functional calculations of intramolecular charge transfer excited states
Elli Selenius, Alec Elías Sigurdarson, Yorick L. A. Schmerwitz +1
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to…
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…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi +1
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited elect…
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…
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson +2
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between st…