Related papers: First-principles-derived effective mass approximat…
This letter aims at resolving the issues raised in the recent short communication [1] and answered by [2] by proposing a systematic approximation scheme based on non-mapped shape functions, which both allows to fully exploit the unique…
Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these…
Experimental Modal Analysis (EMA) has been widely used to identify structural dynamic properties, including natural frequencies, damping ratios, and mode shapes, for structural integrity assessment. The Poly-reference Least Squares Complex…
Effective mass equations are the simplest models of carrier states in a semiconductor structures that reduce the complexity of a solid-state system to Schr\"odinger- or Pauli-like equations resempling those well known from quantum mechanics…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…
In this study, we present a computational framework tailored for the precise detection and comprehensive analysis of nanoparticles within scanning electron microscopy (SEM) images. The primary objective of this framework revolves around the…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
In this work, we aim to develop energy-stable parametric finite element approximations for a sharp-interface model with strong surface energy anisotropy, which is derived from the first variation of an energy functional composed of…
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.…
Partial Differential Equations (PDE) are fundamental to model different phenomena in science and engineering mathematically. Solving them is a crucial step towards a precise knowledge of the behaviour of natural and engineered systems. In…
We explore full-shape analysis with simulation-based priors, which is the simplest approach to galaxy clustering data analysis that combines effective field theory (EFT) on large scales and numerical simulations on small scales. The core…
Single particle electron cryomicroscopy (cryo-EM) allows for structures of proteins and protein complexes to be determined from images of non-crystalline specimens. Cryo-EM data analysis requires electron microscope images of randomly…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
A model of an electron-beam-plasma system is introduced to model the electrical breakdown physics of low-pressure nitrogen irradiated by an intense pulsed electron beam. The rapidly rising beam current induces an electric field which drives…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
Cryo-EM data processing typically focuses on the structure of the main conformational state under investigation and discards images that belong to other states. This approach can reach atomic resolution, but ignores vast amounts of valuable…