Results 61 to 70 of about 2,110 (237)
Advanced Intelligent Systems, EarlyView.This review explores the transformative impact of artificial intelligence on multiscale modeling in materials research. It highlights advancements such as machine learning force fields and graph neural networks, which enhance predictive capabilities while reducing computational costs in various applications.
Artem Maevskiy +2 more
wiley +1 more source
Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches
Chemistry – A European Journal, EarlyView.Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain +3 more
wiley +1 more source
Entropy, Closures and Subgrid Modeling
Entropy, 2008 Maximum entropy states or statistical mechanical equilibrium solutions have played an important role in the development of a fundamental understanding of turbulence and its role in geophysical flows. In modern general circulation models of the earth’
Terence J. O’Kane +1 more
doaj +1 more source
Quenching the Hubbard Model: Comparison of Nonequilibrium Green's Function Methods
Contributions to Plasma Physics, EarlyView.ABSTRACT We benchmark nonequilibrium Green's function (NEGF) approaches for interaction quenches in the half‐filled Fermi–Hubbard model in one and two dimensions. We compare fully self‐consistent two‐time Kadanoff–Baym equations (KBE), the generalized Kadanoff–Baym ansatz (GKBA), and the recently developed NEGF‐based quantum fluctuations approach (NEGF‐
Jan‐Philip Joost +3 more
wiley +1 more source
Entropy, 2012 We consider non-equilibrium open statistical systems, subject to potentials and to external “heat baths” (hb) at thermal equilibrium at temperature T (either with ab initio dissipation or without it).
Ramon F. Alvarez-Estrada
doaj +1 more source
Ultrafast Transitions in X‐Ray Irradiated Solids
Contributions to Plasma Physics, EarlyView.ABSTRACT In this review, we present current developments on modeling ultrafast transitions in solids triggered by intense, atto‐ to femtosecond pulses from X‐ray free electron lasers. This specific irradiation regime requires dedicated simulation tools based on theoretical and computational methods, involving the elements of classical and quantum ...
Sebastião Antunes +3 more
wiley +1 more source
Introducing one-shot work into fluctuation relations
New Journal of Physics, 2015 Two approaches to small-scale and quantum thermodynamics are fluctuation relations and one-shot statistical mechanics. Fluctuation relations (such as Crooks’ theorem and Jarzynski's equality) relate nonequilibrium behaviors to equilibrium quantities such
Nicole Yunger Halpern +3 more
doaj +1 more source
Stability Bounds for the Generalized Kadanoff‐Baym Ansatz in the Holstein Dimer
Contributions to Plasma Physics, EarlyView.ABSTRACT Predicting real‐time dynamics in correlated systems is demanding: exact two‐time Green's function methods are accurate but often too costly, while the Generalized Kadanoff‐Baym Ansatz (GKBA) offers time‐linear propagation at the risk of uncontrolled behavior. We examine when and why GKBA fails in a minimal yet informative setting, the Holstein
Oscar Moreno Segura +2 more
wiley +1 more source
Condensed Matter Physics, 2018 A simple ansatz for the study of velocity autocorrelation functions in fluids at different timescales is proposed. The ansatz is based on an effective summation of the infinite continued fraction at a reasonable assumption about convergence of relaxation
V.V. Ignatyuk, I.M. Mryglod, T. Bryk
doaj +1 more source
Deep Underground Science and Engineering, EarlyView.Based on experimental results and theoretical analysis, an established rock damage accumulation model that comprehensively considers the preapplied static load, impact peak value, impact frequency, and impact times. Abstract To study the rock damage mechanism under high static loading and superimposed medium strain rate cyclic impact loading, a series ...
Wei Wang +6 more
wiley +1 more source