Related papers: InterPhon: Ab initio Interface Phonon Calculations…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
The problem of Cortical Surface Reconstruction from magnetic resonance imaging has been traditionally addressed using lengthy pipelines of image processing techniques like FreeSurfer, CAT, or CIVET. These frameworks require very long…
The characterisation of the dynamic properties of viscoelastic monolayers of surfactants at the gasliquid interface is very important in the analysis and prediction of foam stability. With most of the relevant dynamic processes being rapid…
Crystal phase engineering gives access to new types of superlattices where, rather than different materials, different crystal phases of the same material are juxtaposed. Here, by means of atomistic nonequilibrium molecular dynamics…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…
Processes involving ultrafast laser driven electron-phonon dynamics play a fundamental role in the response of quantum systems in a growing number of situations of interest, as evidenced by phenomena such as strongly driven phase…
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By introducing a generalized frequency-dependent Born effective…
The observation of surface phonon dispersion using local probes can provide important information related to local structural and thermal properties. In this study, surface phonon modes on a Cu(100) surface were measured using the inelastic…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…
We present a new and general framework for convolutional neural network operations on spherical (or omnidirectional) images. Our approach represents the surface as a graph of connected points that doesn't rely on a particular sampling…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…
Decohesion undergoing large displacements takes place in a wide range of applications. In these problems, interface element formulations for large displacements should be used to accurately deal with coupled material and geometrical…
While particle trajectories encode information on their governing potentials, potentials can be challenging to robustly extract from trajectories. Measurement errors may corrupt a particle's position, and sparse sampling of the potential…
Textured 3D morphing seeks to generate smooth and plausible transitions between two 3D assets, preserving both structural coherence and fine-grained appearance. This ability is crucial not only for advancing 3D generation research but also…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…