# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional...Uploaded on September 29, 2022
Göthel, Ilja; Bernert, Constantin; Bussmann, Michael; Garten, Marco; Miethlinger, Thomas; Rehwald, Martin; Zeil, Karl; Ziegler, Tim; Cowan, Thomas E.; Schramm, Ulrich; Kluge, Thomas
In the effort of achieving high-energetic ion beams from the interaction of ultrashort laser pulses with a plasma, volumetric acceleration mechanisms beyond Target Normal Sheath Acceleration have gained attention. A relativisticly intense laser can turn a near critical density plasma slowly...Uploaded on September 28, 2022
Müller, Johannes; Suckert, Theresa; Beyreuther, Elke; Schneider, Moritz; Boucsein, Marc; Bodenstein, Elisabeth; Stolz-Kieslich, Liane; Krause, Mechthild; von Neubeck, Cläre; Haase, Robert; Lühr, Armin; Dietrich, Antje
The dataset contains comprehensive image data for a total of nine mice, which underwent normal tissue brain irradiation with 90 MeV protons. In particular, the image data comprise cone-bem computed tomographies (CBCT), Monte Carlo beam transport simulations based on those CTs,...Uploaded on September 21, 2022
Porous materials are frequently used as e.g. electrodes or porous transport layers in various types of electrolyzers. A better understanding of the bubble dynamics on porous electrodes is especially important to optimize new electrolyzer designs like membraneless electrolyzers. The developed...Uploaded on September 13, 2022
Hula, Tobias; Schultheiß, Katrin; Trindade Goncalves, Francisco José; Körber, Lukas; Bejarano, Mauricio; Copus, Matthew; Flacke, Luis; Liensberger, Lukas; Buzdakov, Aleksandr; Kakay, Attila; Weiler, Mathias; Camley, Robert; Faßbender, Jürgen; Schultheiß, Helmut
Beryllium data set for Machine Learning applications This dataset contains DFT inputs, outputs, LDOS data and fingerprint vectors for a beryllium cell at ambient conditions and varying sizes. Different levels of k-grid convergence were employed: - Gamma point (gamma_point) - total energy...Uploaded on August 11, 2022
Reimold, Marvin; Assenbaum, Stefan; Bernert, Constantin; Beyreuther, Elke; Brack, Florian-Emanuel; Karsch, Leonhard; Kraft, Stephan; Kroll, Florian; Löser, Markus; Nossula, Alexej; Pawelke, Jörg; Püschel, Thomas; Schlenvoigt, Hans-Peter; Schramm, Ulrich; Umlandt, Marvin Elias Paul; Zeil, Karl; Ziegler, Tim; Metzkes-Ng, Josefine
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