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Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…
This paper considers the problem of undersampled MRI reconstruction. We propose a novel Transformer-based framework for directly processing signal in k-space, going beyond the limitation of regular grids as ConvNets do. We adopt an implicit…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…
Traditional free vibration-based forward models generate theoretical dispersion curves under the assumption of planar waves, neglecting the influence of the actual source-receiver configuration. While 2D/3D numerical wavefield modeling…
X-ray photoelectron diffraction is a powerful tool for determining the structure of clean and adsorbate-covered surfaces. Extending the technique into the ultrafast time domain will open the door to studies as diverse as the direct…
We propose a kernel-spectral embedding algorithm for learning low-dimensional nonlinear structures from high-dimensional and noisy observations, where the datasets are assumed to be sampled from an intrinsically low-dimensional manifold and…
Inversion of the K-fold stochastic autoconvolution integral equation is an elementary nonlinear problem, yet there are no de facto methods to solve it with finite statistics. To fix this problem, we introduce a novel inverse algorithm based…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…
Artificial intelligence techniques are considered an effective means to accelerate flow field simulations. However, current deep learning methods struggle to achieve generalization to flow field resolutions while ensuring computational…
A priori subcell limiting approach is developed for high-order flux reconstruction/correction procedure via reconstruction (FR/CPR) on two-dimensional unstructured quadrilateral meshes. Firstly, a modified indicator based on modal energy…
A method is described for the reconstruction of the amplitude and phase of the object exit wave function by phase-plate transmission electron microscopy. The proposed method can be considered as in-line holography and requires three images,…
A knotted surface in the 4-sphere may be described by means of a hyperbolic diagram that captures the 0-section of a special Morse function, called a hyperbolic decomposition. We show that every hyperbolic decomposition of a knotted surface…
In the quest to realize analog signal processing using sub-wavelength metasurfaces, in this paper, we demonstrate the first experimental demonstration of programmable time-modulated metasurface processors based on the key properties of…
Metamaterials are a new generation of advanced materials, exhibiting engineered microstructures that enable customized material properties not found in nature. The dynamics of metamaterials are particularly fascinating, promising the…
We prove that the upper electronic bands of k-phase BEDT-TTF salts are adequately modeled by an half-filled tight-binding lattice with one site per cell. The band parameters are derived from recent ab-initio calculations, getting a very…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
Biological composites offer self-healing properties, biocompatibility, high responsivity to external stimuli, and multifunctionality, due, in part, to their complex, hierarchical microstructure. Such materials can be inexpensively grown,…