相关论文: InterPhon: Ab initio Interface Phonon Calculations…

Although 3D shape matching and interpolation are highly interrelated, they are often studied separately and applied sequentially to relate different 3D shapes, thus resulting in sub-optimal performance. In this work we present a unified…

The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…

Natural materials usually consist of isotopic mixtures, for which different isotopic ratios can lead to distinct material properties such as thermal conductivity and nucleation process. However, the knowledge of isotopic interface remains…

We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…

In the present work, the notion of Super Fractal Interpolation Function (SFIF) is introduced for finer simulation of the objects of the nature or outcomes of scientific experiments that reveal one or more structures embedded in to another.…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

Fourier transforms are an often necessary component in many computational tasks, and can be computed efficiently through the fast Fourier transform (FFT) algorithm. However, many applications involve an underlying continuous signal, and a…

Modern autonomous systems are driving the critical need for next-generation adaptive materials and structures with embodied intelligence, i.e., the embodiment of memory, perception, learning, and decision-making within the mechanical…

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…

Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…

The modeling of intrinsic noise in pulsar timing residual data is of crucial importance for Gravitational Wave (GW) detection and pulsar timing (astro)physics in general. The noise budget in pulsars is a collection of several well studied…

A method of interpolating the acoustic transfer function (ATF) between regions that takes into account both the physical properties of the ATF and the directionality of region configurations is proposed. Most spatial ATF interpolation…

Integral field spectroscopy (IFS) provides spatially resolved spectra, enabling detailed studies that address the physical and kinematic properties of the interstellar medium. A critical step in analyzing IFS data is the decomposition of…

We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

High-fidelity computational fluid dynamics (CFD) is widely used for thermal-fluid design, but repeated CFD solves remain expensive for design optimization, uncertainty analysis, and digital-twin workflows. Recently, our team has…

We develop an interpolation-based framework for noisy linear systems with unknown system matrix with bounded norm (implying bounded growth or non-increasing energy), and bounded process noise energy. The proposed approach characterizes all…

We theoretically elucidate the boundary conditions for phonon distribution functions of long-wavelength acoustic phonons at smooth crystal interfaces. We first derive boundary conditions that fully incorporate reflection, transmission, and…

The spherically averaged structure function $\soq$ obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of $\soq$ to real space, as is done in…

Implicit neural representations (INRs) have emerged as powerful tools for encoding signals, yet dominant MLP-based designs often suffer from slow convergence, overfitting to noise, and poor extrapolation. We introduce FUTON (Fourier Tensor…