31 citations · 81 across the 11 of their papers we have counts for
11 papers
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory
Moritz Gubler, Taejun Park, Augustin Bussy +4
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and…
RuNNer 2.0: A Software Suite for High-Dimensional Neural Network Potentials
Alexander L. M. Knoll, Moritz R. Schäfer, K. Nikolas Lausch +11
We present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network pot…
Implications of the multi-minima character of molecular crystal phases onto the free energy
Marco Krummenacher, Martin Sommer-Jörgensen, Moritz Gubler +4
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular cr…
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…
Accuracy of Charge Densities in Electronic Structure Calculations
Moritz Gubler, Moritz R. Schäfer, Jörg Behler +1
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particula…
Accelerating fourth-generation machine learning potentials by quasi-linear scaling particle mesh charge equilibration
Moritz Gubler, Jonas A. Finkler, Moritz R. Schäfer +2
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at…
Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
Marco Krummenacher, Moritz Gubler, Jonas A. Finkler +3
In the dynamic field of materials science, the quest to find optimal structures with low potential energy is of great significance. Over the past two decades, the minima hopping al…
Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
Moritz Gubler, Marco Krummenacher, Jonas A. Finkler +1
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable struc…
Targeting high symmetry in structure predictions by biasing the potential energy surface
Hannes Huber, Martin Sommer, Moritz Gubler +1
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. Esp…
Efficient variable cell shape geometry optimization
Moritz Gubler, Marco Krummenacher, Hannes Huber +1
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that…
Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides
Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov +1
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computat…