相关论文: InterPhon: Ab initio Interface Phonon Calculations…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
Phononic computing -- the use of (typically thermal) vibrations for information processing -- is a nascent technology; its capabilities are still being discovered. We analyze an alternative form of phononic computing inspired by optical,…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
The recent breakthrough in metamaterial-based optical computing devices [Science 343, 160 (2014)] has inspired a quest for similar systems in acoustics, performing mathematical operations on sound waves. So far, acoustic analog computing…
Predicting flows that occur both through and around porous bodies is challenging due to coupled physics across fluid and porous regions and the need to generalize across diverse geometries and boundary conditions. We address this problem…
Transient reflectivity spectroscopy is widely used to study ultrafast carrier- and phonon-dynamics in semiconductors. In their heterostructures, it is often not straightforward to distinguish contributions to the signal from the various…
Available algorithms for the initialization of volume fractions typically utilize exact functions to model fluid interfaces, or they rely on computationally costly intersections between volume meshes. Here, a new algorithm is proposed that…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
We propose classical interferometry with low-intensity thermal radiation for the estimation of nonclassical independent Gaussian processes in material samples. We generally determine the mean square error of the phase-independent parameters…
A one-dimensional, unsteady nozzle flow is modelled to identify the sources of indirect noise in multicomponent gases. First, from non-equilibrium thermodynamics relations, it is shown that a compositional inhomogeneity advected in an…
Neural implicit functions have emerged as a powerful representation for surfaces in 3D. Such a function can encode a high quality surface with intricate details into the parameters of a deep neural network. However, optimizing for the…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We present an efficient physics-informed neural networks (PINNs) framework, termed Adaptive Interface-PINNs (AdaI-PINNs), to improve the modeling of interface problems with discontinuous coefficients and/or interfacial jumps. This framework…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
This paper proposes a general framework to interpret the concept of Instantaneous Frequency (IF) in three-phase systems. The paper first recalls the conventional frequency-domain analysis based on the Fourier transform as well as the…
Infrared-visible image fusion aims to create an information-rich fused image by integrating the complementary thermal saliency from infrared sensing and fine textures from visible imaging. Such accurate fusion is essential for real-world…
Interpretability is central for scientific machine learning, as understanding \emph{why} models make predictions enables hypothesis generation and validation. While tabular foundation models show strong performance, existing explanation…
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…