Zobrazeno 1 - 10
of 8 526
pro vyhledávání: '"A. Schwalbe"'
Autor:
Dornheim, Tobias, Bonitz, Michael, Moldabekov, Zhandos, Schwalbe, Sebastian, Tolias, Panagiotis, Vorberger, Jan
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of densities and temperatures. This is achieved by following
Externí odkaz:
http://arxiv.org/abs/2412.15777
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea offers the
Externí odkaz:
http://arxiv.org/abs/2410.19438
Ontological commitment, i.e., used concepts, relations, and assumptions, are a corner stone of qualitative reasoning (QR) models. The state-of-the-art for processing raw inputs, though, are deep neural networks (DNNs), nowadays often based off from m
Externí odkaz:
http://arxiv.org/abs/2409.17109
Concept-based XAI (C-XAI) approaches to explaining neural vision models are a promising field of research, since explanations that refer to concepts (i.e., semantically meaningful parts in an image) are intuitive to understand and go beyond saliency-
Externí odkaz:
http://arxiv.org/abs/2409.13456
Autor:
Dornheim, Tobias, Bellenbaum, Hannah M., Bethkenhagen, Mandy, Hansen, Stephanie B., Böhme, Maximilian P., Döppner, Tilo, Fletcher, Luke B., Gawne, Thomas, Gericke, Dirk O., Hamel, Sebastien, Kraus, Dominik, MacDonald, Michael J., Moldabekov, Zhandos A., Preston, Thomas R., Redmer, Ronald, Schörner, Maximilian, Schwalbe, Sebastian, Tolias, Panagiotis, Vorberger, Jan
X-ray Thomson scattering (XRTS) has emerged as a powerful tool for the diagnostics of matter under extreme conditions. In principle, it gives one access to important system parameters such as the temperature, density, and ionization state, but the in
Externí odkaz:
http://arxiv.org/abs/2409.08591
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal restrictions or oth
Externí odkaz:
http://arxiv.org/abs/2407.01044
Convolutional Neural Networks (CNNs) have achieved state-of-the-art performance in many computer vision tasks. However, high computational and storage demands hinder their deployment into resource-constrained environments, such as embedded devices. M
Externí odkaz:
http://arxiv.org/abs/2405.20876
Publikováno v:
J. Chem. Theory Comput. 20, 7144 (2024)
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene
Externí odkaz:
http://arxiv.org/abs/2405.18394
Autor:
Bonitz, Michael, Vorberger, Jan, Bethkenhagen, Mandy, Böhme, Maximilian, Ceperley, David, Filinov, Alexey, Gawne, Thomas, Graziani, Frank, Gregori, Gianluca, Hamann, Paul, Hansen, Stephanie, Holzmann, Markus, Hu, S. X., Kählert, Hanno, Karasiev, Valentin, Kleinschmidt, Uwe, Kordts, Linda, Makait, Christopher, Militzer, Burkhard, Moldabekov, Zhandos, Pierleoni, Carlo, Preising, Martin, Ramakrishna, Kushal, Redmer, Ronald, Schwalbe, Sebastian, Svensson, Pontus, Dornheim, Tobias
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. Ther
Externí odkaz:
http://arxiv.org/abs/2405.10627
An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, a
Externí odkaz:
http://arxiv.org/abs/2404.12367