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Counterfactual Causality from First Principles? [PDF]
Electronic Proceedings in Theoretical Computer Science, 2017 In this position paper we discuss three main shortcomings of existing approaches to counterfactual causality from the computer science perspective, and sketch lines of work to try and overcome these issues: (1) causality definitions should be driven by a
Gregor Gössler +2 more
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First principles phonon calculations in materials science [PDF]
Scripta Materialia, 2015 Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source
A. Togo, I. Tanaka
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Membership Inference Attacks From First Principles [PDF]
IEEE Symposium on Security and Privacy, 2021 A membership inference attack allows an adversary to query a trained machine learning model to predict whether or not a particular example was contained in the model’s training dataset.
Nicholas Carlini +5 more
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Electron–phonon physics from first principles using the EPW code [PDF]
npj Computational Materials, 2023 EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–
Hyungjun Lee +18 more
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Compositional Generalization from First Principles [PDF]
Neural Information Processing Systems, 2023 Leveraging the compositional nature of our world to expedite learning and facilitate generalization is a hallmark of human perception. In machine learning, on the other hand, achieving compositional generalization has proven to be an elusive goal, even ...
Thaddäus Wiedemer +3 more
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Permittivity from first principles
AIP Advances, 2023 Dielectric properties of materials are generally introduced phenomenologically through empirical values of permittivity. While this approach is necessary for practical work, it must be recognized that it bypasses the question of whether it is possible to
Fredy R. Zypman
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First principles simulations [PDF]
Le Journal de Physique IV, 1993 In this paper we outline the major features of the “ab-initio” simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method.
PALUMMO, MAURIZIA +2 more
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Condensed Matter, 2022 We use first-principles calculations within the density functional theory (DFT) to explore the electronic properties of stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations of LiCx/Li+Cx, with x = 6, 12, 18, 24, 32 and ...
Wei-Bang Li +3 more
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Scientific Reports, 2021 Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene.
Yi Luo +5 more
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Study on Corrosion and Wear Behavior Mechanism of Reactor Material in Metastannic Acid Synthesis
Metals, 2022 AISI 316L, Ti2, and Zr1 are widely used in the selection of reaction still material, however, there is corrosion wear behavior in the use process. In this paper, the adsorption behavior of oxygen in Fe, Ti, and Zr is studied by the first principles ...
Wengao Zhang +6 more
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