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The progression of cancer is associated with different genetic and epigenetic events which result in nano to microscale structural alterations in cells/tissue. However, these structural alterations in the early stage of the disease remain…
Instruments to visualize transient structural changes of inhomogeneous materials on the nanometer scale with atomic spatial and temporal resolution are demanded to advance materials science, bioscience, and fusion sciences. One such…
Attosecond transient-absorption spectroscopy (ATAS) is an established method for exploring electron dynamics on the subfemtosecond time-scale. ATAS spectra contain certain ubiquitous features, such as oscillating fringes, light-induced…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
Electron ptychography has recently achieved unprecedented resolution, offering valuable insights across diverse material systems, including in three dimensions. However, high-quality ptychographic reconstruction is computationally expensive…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
We demonstrate how to overcome serious problems in understanding and classification of vibration spectra in semiconductor alloys, following from traditional use of the virtual crystal approximation (VCA). We show that such different systems…
Energy harvesting (EH) is a multidisciplinary research area, involving physics, materials science and engineering, with the objective of providing renewable sources of sufficient power to operate targeted low-power applications.…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Significant progress has been made recently in the automation and standardization of ab initio point defect calculations. However, the task of developing, implementing, and benchmarking charge corrections for density functional theory (DFT)…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Pre-trained foundation models have demonstrated remarkable success in audio, vision and language, yet their potential for general machine signal modeling with arbitrary sampling rates-covering acoustic, vibration, and other industrial…
Elastic waves propagating in piezoelectric materials are accompanied by a time-varying electric potential, which is of critical importance for acousto-electronic applications. The spatial mapping of such a potential at microwave frequencies…
We present and test an approximate method for the semiclassical calculation of vibrational spectra. The approach is based on the mixed time-averaging semiclassical initial value representation method, which is simplified to a form that…
We propose a highly efficient and accurate numerical scheme named Truncated Atomic Plane Wave (TAPW) method to determine the subband structure of Twisted Bilayer Graphene (TBG) inspired by BM model. Our method utilizes real space…
Pretrained universal machine-learning interatomic potentials (MLIPs) have revolutionized computational materials science by enabling rapid atomistic simulations as efficient alternatives to ab initio methods. Fine-tuning pretrained MLIPs…
In vivo measurement of the mechanical properties of thin-walled soft tissues (e.g., mitral valve, artery and bladder) and in situ mechanical characterization of thin-walled artificial soft biomaterials in service are of great challenge and…
Scanning transmission electron microscopy (STEM) allows for imaging, diffraction, and spectroscopy of materials on length scales ranging from microns to atoms. By using a high-speed, direct electron detector, it is now possible to record a…
We employ physics-informed neural networks (PINNs) to quantify the microstructure of a polycrystalline Nickel by computing the spatial variation of compliance coefficients (compressibility, stiffness and rigidity) of the material. The PINN…