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Y. G. Lee

Publications and source records attributed to Y. G. Lee.

4 recordsLinked to original sources

A Gaussian Process framework for constraining the nuclear equation of state from microscopic calculations with correlated uncertainties

We present constraints on the nuclear equation of state (EOS) from microscopic asymmetric matter calculations at zero temperature based on chiral nucleon-nucleon and three-nucleon interactions. The constraints include the saturation point, the isospin dependence of the incompressibility, and the symmetry energy, as well as the crust-core transition density of neutron-star matter. To quantify and propagate correlated uncertainties from noisy many-body calculations to derived observables, we introduce GPDiff, an efficient JAX-based Python package for multivariate Gaussian process (GP) regression with automatic differentiation. After training, GPDiff enables joint predictions of the EOS and derivatives of arbitrary order with respect to the input variables, including mixed partial derivatives. In this initial application, we analyze recent high-order many-body perturbation theory calculations of asymmetric matter up to about twice saturation density and explore nonstationary change-surface kernels, a class of input-dependent kernels, for modeling the EOS. GPDiff is broadly applicable to microscopic nuclear EOS calculations at zero and finite temperature and provides a versatile package for GP-based uncertainty quantification and inference of the nuclear EOS.

nucl-th

Spatially Local Estimates of the Thermal Conductivity of Materials

In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and the harmonic approximation, and requires the force-constant and dynamical matrices and of course the structure of a model sitting at an energy minimum. Throughout the paper, we use high quality models previously tested and compared to many experiments. We discuss the method and underlying approximations for amorphous silicon, carry our detailed analysis for amorphous silicon, then examine an amorphous-crystal silicon interface, and representative carbon materials. We identify the sites and local structures that reduce heat transport, and quantify these (estimate the spatial range) over which these "thermal defects" are effective. Similarities emerge between these filamentary structures in the amorphous silicon network which impact heat transport, electronic structure (the Urbach edge) and electronic transport.

cond-mat.mtrl-sci

Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.

cond-mat.mtrl-sci

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP) Framework [Volker L. Deringer and Gabor Csanyi, Phys. Rev. B 95, 094203 (2017)]. A large set of such fullerenes were obtained with sizes ranging from 60 ~ 3774 atoms. The buckyonions are formed by clustering and layering starts from the outermost shell and proceed inward. Inter-shell cohesion is partly due to interaction between delocalized $π$ electrons into the gallery. The energies of the models were validated ex post facto using density functional codes, VASP and SIESTA, revealing an energy difference within the range of 0.02 - 0.08 eV/atom after conjuagte gradient energy convergence of the models were achieved with both methods.

cond-mat.dis-nn