Related papers: Beyond dpa: an atomistic framework for a quantitat…
Purpose: To present a closed formalism calculating charged particle radiation damage induced in DNA. The formalism is valid for all types of charged particles and due to its closed nature is suited to provide fast conversion of dose to…
Recent work has provided the means to rigorously determine properties of super-hadronic matter from experimental data through the application of broad scale modeling of high-energy nuclear collisions within a Bayesian framework. These…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
Although quartz ($\rm \alpha$-form) is a mineral used in numerous applications wherein radiation exposure is an issue, the nature of the atomistic defects formed during radiation-induced damage have not been fully clarified. Especially, the…
We discuss some of the challenges that future nuclear modeling may face in order to improve the description of the nuclear structure. One challenge is related to the need for A-body nuclear interactions justified by various contemporary…
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of highly damaged materials - exposed to…
The fidelity of collisional-radiative (CR) models is critical for advancing our understanding of radiative properties and ionization balance in fusion plasmas. In this work, we present and evaluate hybrid CR schemes that combine…
This work presents a multiscale and multiphysics framework to investigate the radiation-induced damage in nano-crystalline materials. The framework combines two methodologies, including molecular dynamics simulations with electronic effects…
Our understanding of radiation induced cellular damage has greatly improved over the past decades. Despite this progress, there are still many obstacles to fully understanding how radiation interacts with biologically relevant cellular…
The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
We examine the problem of causal response estimation for complex objects (e.g., text, images, genomics). In this setting, classical \emph{atomic} interventions are often not available (e.g., changes to characters, pixels, DNA base-pairs).…
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.…
In this work we propose the application of an enhanced radiation damage model based on the introduction of deep level traps / recombination centers suitable for device level numerical simulation of silicon detectors at very high fluences…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
Recent experiments aiming to measure phenomena predicted by strong field quantum electrodynamics have done so by colliding relativistic electron beams and high-power lasers. In such experiments, measurements of the collision parameters are…
The pattern of radiation energy deposition in substances at the microscopic level of lattice, molecule size, or the cell's nucleus is not uniform. The energy of radiation is transferred to the substance medium in the form of discrete,…