Stabilization of reactive sp carbon chains
We describe a novel strategy for stabilizing the long-elusive, condensed-state materials
consisting of sp carbon chains. High-level ab initio calculations indicate that covalent …
consisting of sp carbon chains. High-level ab initio calculations indicate that covalent …
[HTML][HTML] Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
In materials science, the quest to find stable low energy structures is of great significance.
Over the past two decades, the Minima Hopping algorithm has emerged as a successful tool …
Over the past two decades, the Minima Hopping algorithm has emerged as a successful tool …
Targeting high symmetry in structure predictions by biasing the potential energy surface
Ground-state structures found in nature are, in many cases, of high symmetry. But structure
prediction methods typically render only a small fraction of high-symmetry structures …
prediction methods typically render only a small fraction of high-symmetry structures …
Experimental absence of the non-perovskite ground state phases of MaPbI 3 explained by a Funnel Hopping Monte Carlo study based on a neural network potential
JA Finkler, S Goedecker - Materials Advances, 2023 - pubs.rsc.org
Methylammonium lead iodide is a material known for its exceptional opto-electronic
properties that make it a promising candidate for many high performance applications, such …
properties that make it a promising candidate for many high performance applications, such …
The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high TC superconductivity
This paper presents the results of an extensive structural search of ternary solids containing
lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable …
lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable …
Noise-Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
We introduce a method for computing quantum mechanical forces through surface integrals
over the stress tensor within the framework of the density functional theory. This approach …
over the stress tensor within the framework of the density functional theory. This approach …
Implications of the multi-minima character of molecular crystal phases onto the free energy
M Krummenacher, M Sommer-Jörgensen… - arXiv preprint arXiv …, 2025 - arxiv.org
In recent years, significant advancements in computational methods have dramatically
enhanced the precision in determining the energetic ranking of different phases of molecular …
enhanced the precision in determining the energetic ranking of different phases of molecular …
Machine Learning in Atomistic Simulations: Enabling the Description of Charge Transfer Effects and Sampling Multi Funnel Systems with Global Monte Carlo Moves
JA Finkler - 2023 - edoc.unibas.ch
In recent years, machine learned potentials (MLPs) have seen tremendous progress and
rapid adoption by the materials science community. Due to their high speed and accuracy …
rapid adoption by the materials science community. Due to their high speed and accuracy …