Related papers: kMap.py: A Python program for simulation and data …
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
Imaging in real time the complete dynamics of a process as fundamental as photoemission has long been out of reach due to the difficulty of combining attosecond temporal resolution with fine spectral and angular resolutions. Here, we…
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of materials and surfaces. Ab-initio simulations provide crucial…
Computed tomography (CT) is routinely used in clinical practice to evaluate a wide variety of medical conditions. While CT scans provide diagnoses, they also offer the ability to extract quantitative body composition metrics to analyze…
There is a need for open-source libraries in emission tomography that (i) use modern and popular backend code to encourage community contributions and (ii) offer support for the multitude of reconstruction techniques available in recent…
In the past decades, quantum plasmonics has become an active area due to its potential applications in on-chip plasmonic devices for quantum information processing. However, the fundamental physical process, i.e., how a quantum state of…
We present a novel, easy-to-use method based on the photon-mapping technique to simulate photometric images of moving targets. Realistic images can be created in two passes: photon tracing and image rendering. The nature of light sources,…
Optical coherence tomography (OCT) and photoacoustic tomography (PAT) are emerging non-invasive biological and medical imaging techniques. It is a recent trend in experimental science to design experiments that perform PAT and OCT imaging…
We present the open-source image processing software package PySAP (Python Sparse data Analysis Package) developed for the COmpressed Sensing for Magnetic resonance Imaging and Cosmology (COSMIC) project. This package provides a set of…
In this work, the fast-convolving reproducing kernel particle method (FC-RKPM) is introduced. This method is hundreds to millions of times faster than the traditional RKPM for 3D meshfree simulations. In this approach, the meshfree…
Orbital tomography has recently been established as a technique to reconstruct molecular orbitals directly from photoemission data using iterative phase retrieval algorithms. In this work, we present a detailed description of steps for…
Photoemission spectroscopy, an experimental method based on the photoelectric effect, is now an indispensable technique used in various fields such as materials science, life science, medicine, and nanotechnology. However, part of the…
Conventional clinical CMR pipelines rely on a sequential "reconstruct-then-analyze" paradigm, forcing an ill-posed intermediate step that introduces avoidable artifacts and information bottlenecks. This creates a fundamental mathematical…
Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as…
Many quantum measurements, such as photodetection, can be destructive. In photodetection, when the detector clicks a photon has been absorbed and destroyed. Yet the lack of a click also gives information about the presence or absence of a…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
A fundamental, Quantum Mechanical description of photoactivation of a generic photosensitizer and the ensuing transfer of energy to endogenous oxygen as part of the Type II pathway to photodamage during photodynamic therapy (PDT) is…
Long-lived electronic coherences in various photosynthetic complexes at cryogenic and room temperature have generated vigorous efforts both in theory and experiment to understand their origins and explore their potential role to biological…
We present a simplified web-based application for simulating x-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple…