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For the creation of a realistic 3 meter-sized relief globe of the Moon, a detailed height map of the entire lunar surface is required. Available height measurements of the Moon's surface are too coarse by a factor of 15 for this purpose. The only publicly available source of high-resolution information are photographic images from the Lunar Orbiter IV(More)
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For(More)
Matrix-matrix multiplication is a basic operation in linear algebra and an essential building block for a wide range of algorithms in various scientific fields. Theory and implementation for the dense, square matrix case are well-developed. If matrices are sparse, with application-specific sparsity patterns, the optimal implementation remains an open(More)
We investigate the quantum-mechanical delocalization of hydrogen in rotational symmetric molecular systems. To this purpose, we perform ab initio path integral molecular dynamics simulations of a methanol molecule to characterize the quantum properties of hydrogen atoms in a representative system by means of their real-space and momentum-space densities. In(More)
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