96 citations · 534 across the 16 of their papers we have counts for
7 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study
Azimatu Fangnon, Marc Dvorak, Ville Havu +3
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the poten…
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
Ari Ojanperä, Ville Havu, Lauri Lehtovaara +1
We have derived equations for nonadiabatic Ehrenfest molecular dynamics which conserve the total energy in the case of time-dependent discretization for electrons. A discretization…
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some s…
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
Lauri Lehtovaara, Ville Havu, Martti Puska
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite elemen…